(2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C134H128Cl9IN14O35 — CID 161075752

IUPAC(2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1NC(C)=O.COC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)Oc3ccc(CC(NC(=O)c4ccccc4Cl)C(=O)O)cc3)CC2)c(Cl)c1)NC(=O)c1ccccc1Cl.O=C(N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)c(Cl)c1)C(=O)O)c1ccccc1Cl.O=C(N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)c(I)c1)C(=O)O)c1ccccc1Cl.[C-]#[N+]CC1c2cc(OC)c(OC)cc2CCN1C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)OC)cc1Cl
InChIInChI=1S/C39H35Cl3N4O10.C31H29Cl2N3O7.C22H24ClN3O6.C21H20Cl2N2O6.C21H20ClIN2O6/c1-54-37(51)32(44-35(48)27-7-3-5-9-29(27)41)22-24-12-15-33(30(42)20-24)56-39(53)46-18-16-45(17-19-46)38(52)55-25-13-10-23(11-14-25)21-31(36(49)50)43-34(47)26-6-2-4-8-28(26)40;1-34-17-25-21-16-28(41-3)27(40-2)15-19(21)11-12-36(25)31(39)43-26-10-9-18(13-23(26)33)14-24(30(38)42-4)35-29(37)20-7-5-6-8-22(20)32;1-3-10-24-22(31)32-19-9-8-14(11-17(19)25-13(2)27)12-18(21(29)30)26-20(28)15-6-4-5-7-16(15)23;2*22-15-4-2-1-3-14(15)19(26)24-17(20(27)28)12-13-5-6-18(16(23)11-13)31-21(29)25-7-9-30-10-8-25/h2-15,20,31-32H,16-19,21-22H2,1H3,(H,43,47)(H,44,48)(H,49,50);5-10,13,15-16,24-25H,11-12,14,17H2,2-4H3,(H,35,37);4-9,11,18H,3,10,12H2,1-2H3,(H,24,31)(H,25,27)(H,26,28)(H,29,30);2*1-6,11,17H,7-10,12H2,(H,24,26)(H,27,28)/t31?,32-;24-,25?;18-;2*17-/m00000/s1
InChIKeyUFGCBAHDRHGRGX-FMOPNLLPSA-N
MW2940.54 g/mol
LogP21.12
Rot. Bonds42

About (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

(2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 161075752) has the molecular formula C134H128Cl9IN14O35 and a molecular weight of 2940.54 g/mol. Its IUPAC name is (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID161075752
Molecular FormulaC134H128Cl9IN14O35
Molecular Weight2940.54 g/mol
Exact Mass2934.49
IUPAC Name(2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1NC(C)=O.COC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)Oc3ccc(CC(NC(=O)c4ccccc4Cl)C(=O)O)cc3)CC2)c(Cl)c1)NC(=O)c1ccccc1Cl.O=C(N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)c(Cl)c1)C(=O)O)c1ccccc1Cl.O=C(N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)c(I)c1)C(=O)O)c1ccccc1Cl.[C-]#[N+]CC1c2cc(OC)c(OC)cc2CCN1C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)OC)cc1Cl
InChIInChI=1S/C39H35Cl3N4O10.C31H29Cl2N3O7.C22H24ClN3O6.C21H20Cl2N2O6.C21H20ClIN2O6/c1-54-37(51)32(44-35(48)27-7-3-5-9-29(27)41)22-24-12-15-33(30(42)20-24)56-39(53)46-18-16-45(17-19-46)38(52)55-25-13-10-23(11-14-25)21-31(36(49)50)43-34(47)26-6-2-4-8-28(26)40;1-34-17-25-21-16-28(41-3)27(40-2)15-19(21)11-12-36(25)31(39)43-26-10-9-18(13-23(26)33)14-24(30(38)42-4)35-29(37)20-7-5-6-8-22(20)32;1-3-10-24-22(31)32-19-9-8-14(11-17(19)25-13(2)27)12-18(21(29)30)26-20(28)15-6-4-5-7-16(15)23;2*22-15-4-2-1-3-14(15)19(26)24-17(20(27)28)12-13-5-6-18(16(23)11-13)31-21(29)25-7-9-30-10-8-25/h2-15,20,31-32H,16-19,21-22H2,1H3,(H,43,47)(H,44,48)(H,49,50);5-10,13,15-16,24-25H,11-12,14,17H2,2-4H3,(H,35,37);4-9,11,18H,3,10,12H2,1-2H3,(H,24,31)(H,25,27)(H,26,28)(H,29,30);2*1-6,11,17H,7-10,12H2,(H,24,26)(H,27,28)/t31?,32-;24-,25?;18-;2*17-/m00000/s1
InChIKeyUFGCBAHDRHGRGX-FMOPNLLPSA-N
XLogP21.12
TPSA632.81 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002940.54
LogP ≤ 521.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
CID 143139786
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid
CID 59916096
ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
CID 21018848
(2S)-3-[4-[3-(cyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]-2-[(2-iodobenzoyl)amino]propanoic acid
CID 89128334
(2S)-3-[4-(morpholine-4-carbonyloxy)phenyl]-2-(naphthalene-2-carbonylamino)propanoic acid
CID 11532446
1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827007
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
CID 143139793
(2R)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 146352445
(2S)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 141006168
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 161075752) is (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1NC(C)=O.COC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)Oc3ccc(CC(NC(=O)c4ccccc4Cl)C(=O)O)cc3)CC2)c(Cl)c1)NC(=O)c1ccccc1Cl.O=C(N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)c(Cl)c1)C(=O)O)c1ccccc1Cl.O=C(N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)c(I)c1)C(=O)O)c1ccccc1Cl.[C-]#[N+]CC1c2cc(OC)c(OC)cc2CCN1C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)OC)cc1Cl.
What is the InChIKey of (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UFGCBAHDRHGRGX-FMOPNLLPSA-N. The full InChI is InChI=1S/C39H35Cl3N4O10.C31H29Cl2N3O7.C22H24ClN3O6.C21H20Cl2N2O6.C21H20ClIN2O6/c1-54-37(51)32(44-35(48)27-7-3-5-9-29(27)41)22-24-12-15-33(30(42)20-24)56-39(53)46-18-16-45(17-19-46)38(52)55-25-13-10-23(11-14-25)21-31(36(49)50)43-34(47)26-6-2-4-8-28(26)40;1-34-17-25-21-16-28(41-3)27(40-2)15-19(21)11-12-36(25)31(39)43-26-10-9-18(13-23(26)33)14-24(30(38)42-4)35-29(37)20-7-5-6-8-22(20)32;1-3-10-24-22(31)32-19-9-8-14(11-17(19)25-13(2)27)12-18(21(29)30)26-20(28)15-6-4-5-7-16(15)23;2*22-15-4-2-1-3-14(15)19(26)24-17(20(27)28)12-13-5-6-18(16(23)11-13)31-21(29)25-7-9-30-10-8-25/h2-15,20,31-32H,16-19,21-22H2,1H3,(H,43,47)(H,44,48)(H,49,50);5-10,13,15-16,24-25H,11-12,14,17H2,2-4H3,(H,35,37);4-9,11,18H,3,10,12H2,1-2H3,(H,24,31)(H,25,27)(H,26,28)(H,29,30);2*1-6,11,17H,7-10,12H2,(H,24,26)(H,27,28)/t31?,32-;24-,25?;18-;2*17-/m00000/s1.
What are the key properties of (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 2940.54 g/mol, XLogP of 21.12, 42 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-acetamido-4-(propylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid;2-[(2-chlorobenzoyl)amino]-3-[4-[4-[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-chloro-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;(2S)-2-[(2-chlorobenzoyl)amino]-3-[3-iodo-4-(morpholine-4-carbonyloxy)phenyl]propanoic acid;[2-chloro-4-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 1-(isocyanomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 161075752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).