(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide

C41H67N15O11 — CID 5497155

About (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide (PubChem CID 5497155) has the molecular formula C41H67N15O11 and a molecular weight of 946.08 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide
• PubChem CID: 5497155
• Molecular Formula: C41H67N15O11
• Molecular Weight: 946.08 g/mol
• Exact Mass: 945.51
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C41H67N15O11/c1-21(2)17-28(33(42)61)55-38(66)30(20-57)56-39(67)32(60)26(13-9-15-47-40(43)44)54-36(64)27(14-10-16-48-41(45)46)53-31(59)19-49-34(62)22(3)50-35(63)23(4)51-37(65)29(52-24(5)58)18-25-11-7-6-8-12-25/h6-8,11-12,21-23,26-30,57H,9-10,13-20H2,1-5H3,(H2,42,61)(H,49,62)(H,50,63)(H,51,65)(H,52,58)(H,53,59)(H,54,64)(H,55,66)(H,56,67)(H4,43,44,47)(H4,45,46,48)/t22-,23-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: UKOGPTBJFFRCLF-FOIAGIETSA-N
• XLogP: -6.00
• TPSA: 441.99 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.08
LogP ≤ 5	-6.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide (CID 5497155) is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide?

The InChIKey is UKOGPTBJFFRCLF-FOIAGIETSA-N. The full InChI is InChI=1S/C41H67N15O11/c1-21(2)17-28(33(42)61)55-38(66)30(20-57)56-39(67)32(60)26(13-9-15-47-40(43)44)54-36(64)27(14-10-16-48-41(45)46)53-31(59)19-49-34(62)22(3)50-35(63)23(4)51-37(65)29(52-24(5)58)18-25-11-7-6-8-12-25/h6-8,11-12,21-23,26-30,57H,9-10,13-20H2,1-5H3,(H2,42,61)(H,49,62)(H,50,63)(H,51,65)(H,52,58)(H,53,59)(H,54,64)(H,55,66)(H,56,67)(H4,43,44,47)(H4,45,46,48)/t22-,23-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide?

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide has a molecular weight of 946.08 g/mol, XLogP of -6.00, 30 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-2-oxohexanamide is sourced from PubChem (CID 5497155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).