(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide

C45H68N12O6 — CID 164618444

About (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide

(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide (PubChem CID 164618444) has the molecular formula C45H68N12O6 and a molecular weight of 873.12 g/mol. Its IUPAC name is (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide
• PubChem CID: 164618444
• Molecular Formula: C45H68N12O6
• Molecular Weight: 873.12 g/mol
• Exact Mass: 872.54
• IUPAC Name: (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide
• SMILES: CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
• InChI: InChI=1S/C45H68N12O6/c1-30(41(60)54-44(63)36(14-9-22-46)51-31(2)58)50-43(62)37(15-10-23-49-45(47)48)52-33-20-27-55(28-21-33)24-8-7-11-32-18-25-56(26-19-32)29-40(59)57-38-16-5-3-12-34(38)42(61)53-35-13-4-6-17-39(35)57/h3-6,12-13,16-17,30,32-33,36-37,52H,7-11,14-15,18-29,46H2,1-2H3,(H,50,62)(H,51,58)(H,53,61)(H4,47,48,49)(H,54,60,63)/t30-,36-,37-/m0/s1
• InChIKey: DPWACXBREFHUKJ-UOPCVZPCSA-N
• XLogP: 1.67
• TPSA: 262.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.12
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide?

The IUPAC name of (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide (CID 164618444) is (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide.

What is the SMILES notation for (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide?

The canonical SMILES for (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide is CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.

What is the InChIKey of (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide?

The InChIKey is DPWACXBREFHUKJ-UOPCVZPCSA-N. The full InChI is InChI=1S/C45H68N12O6/c1-30(41(60)54-44(63)36(14-9-22-46)51-31(2)58)50-43(62)37(15-10-23-49-45(47)48)52-33-20-27-55(28-21-33)24-8-7-11-32-18-25-56(26-19-32)29-40(59)57-38-16-5-3-12-34(38)42(61)53-35-13-4-6-17-39(35)57/h3-6,12-13,16-17,30,32-33,36-37,52H,7-11,14-15,18-29,46H2,1-2H3,(H,50,62)(H,51,58)(H,53,61)(H4,47,48,49)(H,54,60,63)/t30-,36-,37-/m0/s1.

What are the key properties of (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide?

(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide has a molecular weight of 873.12 g/mol, XLogP of 1.67, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperidin-4-yl]amino]pentanoyl]amino]propanoyl]pentanamide is sourced from PubChem (CID 164618444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).