(3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C46H61N13O12S2 — CID 14756121

About (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 14756121) has the molecular formula C46H61N13O12S2 and a molecular weight of 1052.21 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 14756121
• Molecular Formula: C46H61N13O12S2
• Molecular Weight: 1052.21 g/mol
• Exact Mass: 1051.40
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CSSCC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C46H61N13O12S2/c47-29(21-37(61)62)38(63)53-30(8-4-15-51-46(48)49)39(64)58-35-23-73-72-17-14-31(54-41(66)32(55-42(35)67)18-26-10-12-28(60)13-11-26)40(65)56-33(20-27-22-50-24-52-27)44(69)59-16-5-9-36(59)43(68)57-34(45(70)71)19-25-6-2-1-3-7-25/h1-3,6-7,10-13,22,24,29-36,60H,4-5,8-9,14-21,23,47H2,(H,50,52)(H,53,63)(H,54,66)(H,55,67)(H,56,65)(H,57,68)(H,58,64)(H,61,62)(H,70,71)(H4,48,49,51)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: QYVVPNALOCEJFB-VTGDPKQBSA-N
• XLogP: -2.23
• TPSA: 408.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.21
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 14756121) is (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CSSCC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QYVVPNALOCEJFB-VTGDPKQBSA-N. The full InChI is InChI=1S/C46H61N13O12S2/c47-29(21-37(61)62)38(63)53-30(8-4-15-51-46(48)49)39(64)58-35-23-73-72-17-14-31(54-41(66)32(55-42(35)67)18-26-10-12-28(60)13-11-26)40(65)56-33(20-27-22-50-24-52-27)44(69)59-16-5-9-36(59)43(68)57-34(45(70)71)19-25-6-2-1-3-7-25/h1-3,6-7,10-13,22,24,29-36,60H,4-5,8-9,14-21,23,47H2,(H,50,52)(H,53,63)(H,54,66)(H,55,67)(H,56,65)(H,57,68)(H,58,64)(H,61,62)(H,70,71)(H4,48,49,51)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1052.21 g/mol, XLogP of -2.23, 22 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 14756121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).