2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate

C59H62Cl4N8O13 — CID 158246606

IUPAC2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(Cl)cccc1Cl.CC(C)OC(=O)[C@H](Cc1ccc(NC(=O)Nc2ccc(CN(C)C=O)cc2C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl.CN(C=O)Cc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C30H30Cl2N4O7.C19H20Cl2N2O3.C10H12N2O3/c1-17(2)43-29(41)25(34-27(38)26-22(31)5-4-6-23(26)32)14-18-7-10-20(11-8-18)33-30(42)35-24-12-9-19(15-36(3)16-37)13-21(24)28(39)40;1-11(2)26-19(25)16(10-12-6-8-13(22)9-7-12)23-18(24)17-14(20)4-3-5-15(17)21;1-12(6-13)5-7-2-3-9(11)8(4-7)10(14)15/h4-13,16-17,25H,14-15H2,1-3H3,(H,34,38)(H,39,40)(H2,33,35,42);3-9,11,16H,10,22H2,1-2H3,(H,23,24);2-4,6H,5,11H2,1H3,(H,14,15)/t25-;16-;/m00./s1
InChIKeyGGEQEZYCBSNLAD-LAEPTUARSA-N
MW1233.00 g/mol
LogP9.64
Rot. Bonds22

About 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate

2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 158246606) has the molecular formula C59H62Cl4N8O13 and a molecular weight of 1233.00 g/mol. Its IUPAC name is 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID158246606
Molecular FormulaC59H62Cl4N8O13
Molecular Weight1233.00 g/mol
Exact Mass1230.32
IUPAC Name2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(Cl)cccc1Cl.CC(C)OC(=O)[C@H](Cc1ccc(NC(=O)Nc2ccc(CN(C)C=O)cc2C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl.CN(C=O)Cc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C30H30Cl2N4O7.C19H20Cl2N2O3.C10H12N2O3/c1-17(2)43-29(41)25(34-27(38)26-22(31)5-4-6-23(26)32)14-18-7-10-20(11-8-18)33-30(42)35-24-12-9-19(15-36(3)16-37)13-21(24)28(39)40;1-11(2)26-19(25)16(10-12-6-8-13(22)9-7-12)23-18(24)17-14(20)4-3-5-15(17)21;1-12(6-13)5-7-2-3-9(11)8(4-7)10(14)15/h4-13,16-17,25H,14-15H2,1-3H3,(H,34,38)(H,39,40)(H2,33,35,42);3-9,11,16H,10,22H2,1-2H3,(H,23,24);2-4,6H,5,11H2,1H3,(H,14,15)/t25-;16-;/m00./s1
InChIKeyGGEQEZYCBSNLAD-LAEPTUARSA-N
XLogP9.64
TPSA319.19 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.00
LogP ≤ 59.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate
CID 25134446
methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate
CID 58567439
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate
CID 154559937
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 86600884
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid
CID 87651433
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 158246606) is 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(Cl)cccc1Cl.CC(C)OC(=O)[C@H](Cc1ccc(NC(=O)Nc2ccc(CN(C)C=O)cc2C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl.CN(C=O)Cc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is GGEQEZYCBSNLAD-LAEPTUARSA-N. The full InChI is InChI=1S/C30H30Cl2N4O7.C19H20Cl2N2O3.C10H12N2O3/c1-17(2)43-29(41)25(34-27(38)26-22(31)5-4-6-23(26)32)14-18-7-10-20(11-8-18)33-30(42)35-24-12-9-19(15-36(3)16-37)13-21(24)28(39)40;1-11(2)26-19(25)16(10-12-6-8-13(22)9-7-12)23-18(24)17-14(20)4-3-5-15(17)21;1-12(6-13)5-7-2-3-9(11)8(4-7)10(14)15/h4-13,16-17,25H,14-15H2,1-3H3,(H,34,38)(H,39,40)(H2,33,35,42);3-9,11,16H,10,22H2,1-2H3,(H,23,24);2-4,6H,5,11H2,1H3,(H,14,15)/t25-;16-;/m00./s1.
What are the key properties of 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 1233.00 g/mol, XLogP of 9.64, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[formyl(methyl)amino]methyl]benzoic acid;2-[[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl]carbamoylamino]-5-[[formyl(methyl)amino]methyl]benzoic acid;propan-2-yl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 158246606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).