(4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C38H62N14O16 — CID 46849211

About (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 46849211) has the molecular formula C38H62N14O16 and a molecular weight of 971.00 g/mol. Its IUPAC name is (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 46849211
• Molecular Formula: C38H62N14O16
• Molecular Weight: 971.00 g/mol
• Exact Mass: 970.45
• IUPAC Name: (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C38H62N14O16/c1-4-17(2)29(39)35(65)52-30(18(3)54)36(66)50-21(7-8-27(57)58)33(63)49-20(6-5-9-43-38(40)41)31(61)44-13-25(55)47-22(11-28(59)60)34(64)51-24(15-53)32(62)45-14-26(56)48-23(37(67)68)10-19-12-42-16-46-19/h12,16-18,20-24,29-30,53-54H,4-11,13-15,39H2,1-3H3,(H,42,46)(H,44,61)(H,45,62)(H,47,55)(H,48,56)(H,49,63)(H,50,66)(H,51,64)(H,52,65)(H,57,58)(H,59,60)(H,67,68)(H4,40,41,43)/t17-,18+,20-,21-,22-,23-,24-,29-,30-/m0/s1
• InChIKey: GIVYZJCZTVPTNQ-MKJOBLPTSA-N
• XLogP: -7.68
• TPSA: 504.26 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.00
LogP ≤ 5	-7.68
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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 (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 46849211) is (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GIVYZJCZTVPTNQ-MKJOBLPTSA-N. The full InChI is InChI=1S/C38H62N14O16/c1-4-17(2)29(39)35(65)52-30(18(3)54)36(66)50-21(7-8-27(57)58)33(63)49-20(6-5-9-43-38(40)41)31(61)44-13-25(55)47-22(11-28(59)60)34(64)51-24(15-53)32(62)45-14-26(56)48-23(37(67)68)10-19-12-42-16-46-19/h12,16-18,20-24,29-30,53-54H,4-11,13-15,39H2,1-3H3,(H,42,46)(H,44,61)(H,45,62)(H,47,55)(H,48,56)(H,49,63)(H,50,66)(H,51,64)(H,52,65)(H,57,58)(H,59,60)(H,67,68)(H4,40,41,43)/t17-,18+,20-,21-,22-,23-,24-,29-,30-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 971.00 g/mol, XLogP of -7.68, 32 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46849211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).