(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid

C97H106Cl6N18O22 — CID 163903076

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid
SMILESCc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O.Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1cccnc1)C(=O)O.O=C(NCc1ccccc1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O.O=C(NCc1ccccc1)NC[C@H](NC(=O)c1c(Cl)cncc1Cl)C(=O)O.O=C(NCc1cccnc1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C23H29N3O5.C22H28N4O5.C18H17Cl2N3O4.2C17H16Cl2N4O4/c1-14(2)31-18-10-15(3)20(16(4)11-18)21(27)26-19(22(28)29)13-25-23(30)24-12-17-8-6-5-7-9-17;1-13(2)31-17-8-14(3)19(15(4)9-17)20(27)26-18(21(28)29)12-25-22(30)24-11-16-6-5-7-23-10-16;19-12-7-4-8-13(20)15(12)16(24)23-14(17(25)26)10-22-18(27)21-9-11-5-2-1-3-6-11;18-11-4-1-5-12(19)14(11)15(24)23-13(16(25)26)9-22-17(27)21-8-10-3-2-6-20-7-10;18-11-7-20-8-12(19)14(11)15(24)23-13(16(25)26)9-22-17(27)21-6-10-4-2-1-3-5-10/h5-11,14,19H,12-13H2,1-4H3,(H,26,27)(H,28,29)(H2,24,25,30);5-10,13,18H,11-12H2,1-4H3,(H,26,27)(H,28,29)(H2,24,25,30);1-8,14H,9-10H2,(H,23,24)(H,25,26)(H2,21,22,27);1-7,13H,8-9H2,(H,23,24)(H,25,26)(H2,21,22,27);1-5,7-8,13H,6,9H2,(H,23,24)(H,25,26)(H2,21,22,27)/t19-;18-;14-;2*13-/m00000/s1
InChIKeyQLOSWGWHBBDVIY-WKQAGYDESA-N
MW2088.74 g/mol
LogP11.76
Rot. Bonds39

About (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 163903076) has the molecular formula C97H106Cl6N18O22 and a molecular weight of 2088.74 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID163903076
Molecular FormulaC97H106Cl6N18O22
Molecular Weight2088.74 g/mol
Exact Mass2084.59
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid
SMILESCc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O.Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1cccnc1)C(=O)O.O=C(NCc1ccccc1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O.O=C(NCc1ccccc1)NC[C@H](NC(=O)c1c(Cl)cncc1Cl)C(=O)O.O=C(NCc1cccnc1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C23H29N3O5.C22H28N4O5.C18H17Cl2N3O4.2C17H16Cl2N4O4/c1-14(2)31-18-10-15(3)20(16(4)11-18)21(27)26-19(22(28)29)13-25-23(30)24-12-17-8-6-5-7-9-17;1-13(2)31-17-8-14(3)19(15(4)9-17)20(27)26-18(21(28)29)12-25-22(30)24-11-16-6-5-7-23-10-16;19-12-7-4-8-13(20)15(12)16(24)23-14(17(25)26)10-22-18(27)21-9-11-5-2-1-3-6-11;18-11-4-1-5-12(19)14(11)15(24)23-13(16(25)26)9-22-17(27)21-8-10-3-2-6-20-7-10;18-11-7-20-8-12(19)14(11)15(24)23-13(16(25)26)9-22-17(27)21-6-10-4-2-1-3-5-10/h5-11,14,19H,12-13H2,1-4H3,(H,26,27)(H,28,29)(H2,24,25,30);5-10,13,18H,11-12H2,1-4H3,(H,26,27)(H,28,29)(H2,24,25,30);1-8,14H,9-10H2,(H,23,24)(H,25,26)(H2,21,22,27);1-7,13H,8-9H2,(H,23,24)(H,25,26)(H2,21,22,27);1-5,7-8,13H,6,9H2,(H,23,24)(H,25,26)(H2,21,22,27)/t19-;18-;14-;2*13-/m00000/s1
InChIKeyQLOSWGWHBBDVIY-WKQAGYDESA-N
XLogP11.76
TPSA594.78 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002088.74
LogP ≤ 511.76
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Analyze (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid with MolForge

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Related Compounds

(2S)-3-(benzylcarbamoylamino)-2-(2-ethylbutanoylamino)propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[[(1S)-1-phenylethyl]carbamoylamino]propanoic acid;(2S)-2-(2-ethylbutanoylamino)-3-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 163684371
(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-[(4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
CID 139505998
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
(2R)-2-(4-chloro-3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 890845
1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
CID 95337146
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
2-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 94876781
1-[1-(2-methylphenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014443
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid (CID 163903076) is (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid is Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O.Cc1cc(OC(C)C)cc(C)c1C(=O)N[C@@H](CNC(=O)NCc1cccnc1)C(=O)O.O=C(NCc1ccccc1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O.O=C(NCc1ccccc1)NC[C@H](NC(=O)c1c(Cl)cncc1Cl)C(=O)O.O=C(NCc1cccnc1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is QLOSWGWHBBDVIY-WKQAGYDESA-N. The full InChI is InChI=1S/C23H29N3O5.C22H28N4O5.C18H17Cl2N3O4.2C17H16Cl2N4O4/c1-14(2)31-18-10-15(3)20(16(4)11-18)21(27)26-19(22(28)29)13-25-23(30)24-12-17-8-6-5-7-9-17;1-13(2)31-17-8-14(3)19(15(4)9-17)20(27)26-18(21(28)29)12-25-22(30)24-11-16-6-5-7-23-10-16;19-12-7-4-8-13(20)15(12)16(24)23-14(17(25)26)10-22-18(27)21-9-11-5-2-1-3-6-11;18-11-4-1-5-12(19)14(11)15(24)23-13(16(25)26)9-22-17(27)21-8-10-3-2-6-20-7-10;18-11-7-20-8-12(19)14(11)15(24)23-13(16(25)26)9-22-17(27)21-6-10-4-2-1-3-5-10/h5-11,14,19H,12-13H2,1-4H3,(H,26,27)(H,28,29)(H2,24,25,30);5-10,13,18H,11-12H2,1-4H3,(H,26,27)(H,28,29)(H2,24,25,30);1-8,14H,9-10H2,(H,23,24)(H,25,26)(H2,21,22,27);1-7,13H,8-9H2,(H,23,24)(H,25,26)(H2,21,22,27);1-5,7-8,13H,6,9H2,(H,23,24)(H,25,26)(H2,21,22,27)/t19-;18-;14-;2*13-/m00000/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 2088.74 g/mol, XLogP of 11.76, 39 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 163903076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).