(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C60H102N14O13 — CID 52916130

About (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 52916130) has the molecular formula C60H102N14O13 and a molecular weight of 1227.56 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 52916130
• Molecular Formula: C60H102N14O13
• Molecular Weight: 1227.56 g/mol
• Exact Mass: 1226.78
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C60H102N14O13/c1-10-12-13-14-18-26-48(76)66-38(8)52(80)69-43(31-39-22-16-15-17-23-39)55(83)67-41(24-19-20-27-61)53(81)71-45(29-35(3)4)58(86)74-34-40(75)32-47(74)59(87)73(9)46(30-36(5)6)57(85)70-44(33-49(77)78)56(84)68-42(25-21-28-65-60(63)64)54(82)72-50(51(62)79)37(7)11-2/h15-17,22-23,35-38,40-47,50,75H,10-14,18-21,24-34,61H2,1-9H3,(H2,62,79)(H,66,76)(H,67,83)(H,68,84)(H,69,80)(H,70,85)(H,71,81)(H,72,82)(H,77,78)(H4,63,64,65)/t37-,38-,40+,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1
• InChIKey: RDZHHSDVFGLNBI-WYHZCHBXSA-N
• XLogP: 0.07
• TPSA: 435.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.56
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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 (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 52916130) is (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is RDZHHSDVFGLNBI-WYHZCHBXSA-N. The full InChI is InChI=1S/C60H102N14O13/c1-10-12-13-14-18-26-48(76)66-38(8)52(80)69-43(31-39-22-16-15-17-23-39)55(83)67-41(24-19-20-27-61)53(81)71-45(29-35(3)4)58(86)74-34-40(75)32-47(74)59(87)73(9)46(30-36(5)6)57(85)70-44(33-49(77)78)56(84)68-42(25-21-28-65-60(63)64)54(82)72-50(51(62)79)37(7)11-2/h15-17,22-23,35-38,40-47,50,75H,10-14,18-21,24-34,61H2,1-9H3,(H2,62,79)(H,66,76)(H,67,83)(H,68,84)(H,69,80)(H,70,85)(H,71,81)(H,72,82)(H,77,78)(H4,63,64,65)/t37-,38-,40+,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1227.56 g/mol, XLogP of 0.07, 41 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52916130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).