(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid

C63H88N14O13S — CID 175933020

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 175933020) has the molecular formula C63H88N14O13S and a molecular weight of 1281.55 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
• PubChem CID: 175933020
• Molecular Formula: C63H88N14O13S
• Molecular Weight: 1281.55 g/mol
• Exact Mass: 1280.64
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C63H88N14O13S/c1-36(2)30-46(55(82)75-50(35-78)58(85)70-45(62(89)90)23-14-27-67-63(64)65)71-56(83)47(31-38-16-7-5-8-17-38)73-60(87)52(37(3)79)76-57(84)48(33-40-34-68-42-21-12-11-20-41(40)42)72-54(81)44(25-29-91-4)69-59(86)51-24-15-28-77(51)61(88)49(32-39-18-9-6-10-19-39)74-53(80)43-22-13-26-66-43/h5-12,16-21,34,36-37,43-52,66,68,78-79H,13-15,22-33,35H2,1-4H3,(H,69,86)(H,70,85)(H,71,83)(H,72,81)(H,73,87)(H,74,80)(H,75,82)(H,76,84)(H,89,90)(H4,64,65,67)/t37-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1
• InChIKey: LWHBYAAYEKZYLG-VVPNLFQVSA-N
• XLogP: -0.87
• TPSA: 423.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.55
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid (CID 175933020) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?

The InChIKey is LWHBYAAYEKZYLG-VVPNLFQVSA-N. The full InChI is InChI=1S/C63H88N14O13S/c1-36(2)30-46(55(82)75-50(35-78)58(85)70-45(62(89)90)23-14-27-67-63(64)65)71-56(83)47(31-38-16-7-5-8-17-38)73-60(87)52(37(3)79)76-57(84)48(33-40-34-68-42-21-12-11-20-41(40)42)72-54(81)44(25-29-91-4)69-59(86)51-24-15-28-77(51)61(88)49(32-39-18-9-6-10-19-39)74-53(80)43-22-13-26-66-43/h5-12,16-21,34,36-37,43-52,66,68,78-79H,13-15,22-33,35H2,1-4H3,(H,69,86)(H,70,85)(H,71,83)(H,72,81)(H,73,87)(H,74,80)(H,75,82)(H,76,84)(H,89,90)(H4,64,65,67)/t37-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 1281.55 g/mol, XLogP of -0.87, 35 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 175933020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).