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

C57H95N13O14 — CID 53250661

About (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 53250661) has the molecular formula C57H95N13O14 and a molecular weight of 1186.46 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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 53250661
• Molecular Formula: C57H95N13O14
• Molecular Weight: 1186.46 g/mol
• Exact Mass: 1185.71
• 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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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](CO)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/C57H95N13O14/c1-10-12-13-14-18-23-45(73)62-35(8)49(77)64-39(27-36-20-16-15-17-21-36)51(79)67-42(31-71)53(81)66-41(25-32(3)4)55(83)70-30-37(72)28-44(70)56(84)69(9)43(26-33(5)6)54(82)65-40(29-46(74)75)52(80)63-38(22-19-24-61-57(59)60)50(78)68-47(48(58)76)34(7)11-2/h15-17,20-21,32-35,37-44,47,71-72H,10-14,18-19,22-31H2,1-9H3,(H2,58,76)(H,62,73)(H,63,80)(H,64,77)(H,65,82)(H,66,81)(H,67,79)(H,68,78)(H,74,75)(H4,59,60,61)/t34-,35-,37+,38-,39-,40-,41-,42-,43+,44-,47-/m0/s1
• InChIKey: OPLPOZNHCFOKGQ-QIJUMKIESA-N
• XLogP: -1.06
• TPSA: 429.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.46
LogP ≤ 5	-1.06
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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 53250661) is (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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](CO)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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OPLPOZNHCFOKGQ-QIJUMKIESA-N. The full InChI is InChI=1S/C57H95N13O14/c1-10-12-13-14-18-23-45(73)62-35(8)49(77)64-39(27-36-20-16-15-17-21-36)51(79)67-42(31-71)53(81)66-41(25-32(3)4)55(83)70-30-37(72)28-44(70)56(84)69(9)43(26-33(5)6)54(82)65-40(29-46(74)75)52(80)63-38(22-19-24-61-57(59)60)50(78)68-47(48(58)76)34(7)11-2/h15-17,20-21,32-35,37-44,47,71-72H,10-14,18-19,22-31H2,1-9H3,(H2,58,76)(H,62,73)(H,63,80)(H,64,77)(H,65,82)(H,66,81)(H,67,79)(H,68,78)(H,74,75)(H4,59,60,61)/t34-,35-,37+,38-,39-,40-,41-,42-,43+,44-,47-/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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1186.46 g/mol, XLogP of -1.06, 38 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-[[(2R)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(octanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53250661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).