(4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide

C76H98N18O14S2 — CID 160815756

About (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide

(4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide (PubChem CID 160815756) has the molecular formula C76H98N18O14S2 and a molecular weight of 1551.87 g/mol. Its IUPAC name is (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
• PubChem CID: 160815756
• Molecular Formula: C76H98N18O14S2
• Molecular Weight: 1551.87 g/mol
• Exact Mass: 1550.70
• IUPAC Name: (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
• SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)C(N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.CC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)C(N)Cc2ccc(C(N)=O)cc2)CCN(C)CCNC1=O.NC(=O)c1ccc(CC(N)C(=O)N2Cc3ccccc3CC2c2ncc[nH]2)cc1
• InChI: InChI=1S/C31H40N6O7S2.C23H35N7O5.C22H23N5O2/c1-30(2)23(36-26(40)20(32)14-18-10-12-19(13-11-18)25(33)39)28(42)34-16-22(38)35-21(15-17-8-6-5-7-9-17)27(41)37-24(29(43)44)31(3,4)46-45-30;1-3-17-22(34)26-9-11-30(2)10-8-18(23(35)27-13-19(31)28-17)29-21(33)16(24)12-14-4-6-15(7-5-14)20(25)32;23-18(11-14-5-7-15(8-6-14)20(24)28)22(29)27-13-17-4-2-1-3-16(17)12-19(27)21-25-9-10-26-21/h5-13,20-21,23-24H,14-16,32H2,1-4H3,(H2,33,39)(H,34,42)(H,35,38)(H,36,40)(H,37,41)(H,43,44);4-7,16-18H,3,8-13,24H2,1-2H3,(H2,25,32)(H,26,34)(H,27,35)(H,28,31)(H,29,33);1-10,18-19H,11-13,23H2,(H2,24,28)(H,25,26)/t20?,21-,23-,24-;16?,17-,18+;/m00./s1
• InChIKey: SEWLIORYTLNCRO-BJEOCSFTSA-N
• XLogP: -0.19
• TPSA: 529.66 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.87
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?

The IUPAC name of (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide (CID 160815756) is (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide.

What is the SMILES notation for (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?

The canonical SMILES for (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide is CC1(C)SSC(C)(C)[C@@H](NC(=O)C(N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.CC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)C(N)Cc2ccc(C(N)=O)cc2)CCN(C)CCNC1=O.NC(=O)c1ccc(CC(N)C(=O)N2Cc3ccccc3CC2c2ncc[nH]2)cc1.

What is the InChIKey of (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?

The InChIKey is SEWLIORYTLNCRO-BJEOCSFTSA-N. The full InChI is InChI=1S/C31H40N6O7S2.C23H35N7O5.C22H23N5O2/c1-30(2)23(36-26(40)20(32)14-18-10-12-19(13-11-18)25(33)39)28(42)34-16-22(38)35-21(15-17-8-6-5-7-9-17)27(41)37-24(29(43)44)31(3,4)46-45-30;1-3-17-22(34)26-9-11-30(2)10-8-18(23(35)27-13-19(31)28-17)29-21(33)16(24)12-14-4-6-15(7-5-14)20(25)32;23-18(11-14-5-7-15(8-6-14)20(24)28)22(29)27-13-17-4-2-1-3-16(17)12-19(27)21-25-9-10-26-21/h5-13,20-21,23-24H,14-16,32H2,1-4H3,(H2,33,39)(H,34,42)(H,35,38)(H,36,40)(H,37,41)(H,43,44);4-7,16-18H,3,8-13,24H2,1-2H3,(H2,25,32)(H,26,34)(H,27,35)(H,28,31)(H,29,33);1-10,18-19H,11-13,23H2,(H2,24,28)(H,25,26)/t20?,21-,23-,24-;16?,17-,18+;/m00./s1.

What are the key properties of (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?

(4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide has a molecular weight of 1551.87 g/mol, XLogP of -0.19, 19 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,13S)-13-[[2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;4-[2-amino-3-[[(6S,12R)-6-ethyl-1-methyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3-oxopropyl]benzamide;4-[2-amino-3-[3-(1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 160815756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).