N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide

C28H43ClN6O5 — CID 156636468

About N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide

N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide (PubChem CID 156636468) has the molecular formula C28H43ClN6O5 and a molecular weight of 579.14 g/mol. Its IUPAC name is N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide
• PubChem CID: 156636468
• Molecular Formula: C28H43ClN6O5
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.30
• IUPAC Name: N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1CC=CC1=O)[C@H](O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCl)cc1
• InChI: InChI=1S/C28H43ClN6O5/c1-19(2)25(34-23(36)9-4-3-5-16-35-17-7-10-24(35)37)27(39)33-22(8-6-15-31-28(30)40)26(38)32-21-13-11-20(18-29)12-14-21/h7,10-14,19,22,25,27,33,39H,3-6,8-9,15-18H2,1-2H3,(H,32,38)(H,34,36)(H3,30,31,40)/t22-,25-,27-/m0/s1
• InChIKey: DYEMYAQPFSYLRV-LNBJVWSJSA-N
• XLogP: 2.19
• TPSA: 165.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

The IUPAC name of N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide (CID 156636468) is N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide is CC(C)[C@H](NC(=O)CCCCCN1CC=CC1=O)[C@H](O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCl)cc1.

What is the InChIKey of N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

The InChIKey is DYEMYAQPFSYLRV-LNBJVWSJSA-N. The full InChI is InChI=1S/C28H43ClN6O5/c1-19(2)25(34-23(36)9-4-3-5-16-35-17-7-10-24(35)37)27(39)33-22(8-6-15-31-28(30)40)26(38)32-21-13-11-20(18-29)12-14-21/h7,10-14,19,22,25,27,33,39H,3-6,8-9,15-18H2,1-2H3,(H,32,38)(H,34,36)(H3,30,31,40)/t22-,25-,27-/m0/s1.

What are the key properties of N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide has a molecular weight of 579.14 g/mol, XLogP of 2.19, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide is sourced from PubChem (CID 156636468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).