(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

C34H55N13O11 — CID 175951992

About (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 175951992) has the molecular formula C34H55N13O11 and a molecular weight of 821.89 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 175951992
• Molecular Formula: C34H55N13O11
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.41
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C34H55N13O11/c1-17(2)27(32(56)44-20(6-4-10-39-34(36)37)30(54)43-21(8-9-26(50)51)29(53)42-18(3)33(57)58)46-24(48)15-40-28(52)22(12-19-14-38-16-41-19)45-31(55)23-7-5-11-47(23)25(49)13-35/h14,16-18,20-23,27H,4-13,15,35H2,1-3H3,(H,38,41)(H,40,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,48)(H,50,51)(H,57,58)(H4,36,37,39)/t18-,20-,21-,22-,23-,27-/m0/s1
• InChIKey: AVOSRDQCHMGCJW-BKUMNNRBSA-N
• XLogP: -4.88
• TPSA: 388.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 175951992) is (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is AVOSRDQCHMGCJW-BKUMNNRBSA-N. The full InChI is InChI=1S/C34H55N13O11/c1-17(2)27(32(56)44-20(6-4-10-39-34(36)37)30(54)43-21(8-9-26(50)51)29(53)42-18(3)33(57)58)46-24(48)15-40-28(52)22(12-19-14-38-16-41-19)45-31(55)23-7-5-11-47(23)25(49)13-35/h14,16-18,20-23,27H,4-13,15,35H2,1-3H3,(H,38,41)(H,40,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,48)(H,50,51)(H,57,58)(H4,36,37,39)/t18-,20-,21-,22-,23-,27-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 821.89 g/mol, XLogP of -4.88, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175951992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).