(4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C38H50N10O9 — CID 11643515

About (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11643515) has the molecular formula C38H50N10O9 and a molecular weight of 790.88 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11643515
• Molecular Formula: C38H50N10O9
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.38
• IUPAC Name: (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C38H50N10O9/c39-20-31(49)48-17-7-13-30(48)36(55)45-27(14-15-32(50)51)34(53)46-28(18-22-8-2-1-3-9-22)35(54)44-26(12-6-16-42-38(40)41)33(52)47-29(37(56)57)19-23-21-43-25-11-5-4-10-24(23)25/h1-5,8-11,21,26-30,43H,6-7,12-20,39H2,(H,44,54)(H,45,55)(H,46,53)(H,47,52)(H,50,51)(H,56,57)(H4,40,41,42)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: SKQQWCREKFMRBX-IIZANFQQSA-N
• XLogP: -1.15
• TPSA: 317.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 11643515) is (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SKQQWCREKFMRBX-IIZANFQQSA-N. The full InChI is InChI=1S/C38H50N10O9/c39-20-31(49)48-17-7-13-30(48)36(55)45-27(14-15-32(50)51)34(53)46-28(18-22-8-2-1-3-9-22)35(54)44-26(12-6-16-42-38(40)41)33(52)47-29(37(56)57)19-23-21-43-25-11-5-4-10-24(23)25/h1-5,8-11,21,26-30,43H,6-7,12-20,39H2,(H,44,54)(H,45,55)(H,46,53)(H,47,52)(H,50,51)(H,56,57)(H4,40,41,42)/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 790.88 g/mol, XLogP of -1.15, 21 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11643515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).