N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C54H58ClN7O9 — CID 144870566

About N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 144870566) has the molecular formula C54H58ClN7O9 and a molecular weight of 984.55 g/mol. Its IUPAC name is N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 144870566
• Molecular Formula: C54H58ClN7O9
• Molecular Weight: 984.55 g/mol
• Exact Mass: 983.40
• IUPAC Name: N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: NCCC[C@H](NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COc2cc3c(c4ccccc24)CCN3C(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)cc1
• InChI: InChI=1S/C54H58ClN7O9/c55-30-35-32-62(44-28-45(63)39-11-4-6-13-41(39)53(35)44)50(67)17-8-16-49(66)60-27-24-38-37-10-3-5-12-40(37)46(29-43(38)60)71-33-34-18-20-36(21-19-34)58-54(70)42(14-9-25-56)59-48(65)31-57-47(64)15-2-1-7-26-61-51(68)22-23-52(61)69/h3-6,10-13,18-23,28-29,35,42,63H,1-2,7-9,14-17,24-27,30-33,56H2,(H,57,64)(H,58,70)(H,59,65)/t35-,42+/m1/s1
• InChIKey: SCCFSSUPPSNYIU-DFABAFTESA-N
• XLogP: 6.47
• TPSA: 220.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.55
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 144870566) is N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is NCCC[C@H](NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COc2cc3c(c4ccccc24)CCN3C(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)cc1.

What is the InChIKey of N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is SCCFSSUPPSNYIU-DFABAFTESA-N. The full InChI is InChI=1S/C54H58ClN7O9/c55-30-35-32-62(44-28-45(63)39-11-4-6-13-41(39)53(35)44)50(67)17-8-16-49(66)60-27-24-38-37-10-3-5-12-40(37)46(29-43(38)60)71-33-34-18-20-36(21-19-34)58-54(70)42(14-9-25-56)59-48(65)31-57-47(64)15-2-1-7-26-61-51(68)22-23-52(61)69/h3-6,10-13,18-23,28-29,35,42,63H,1-2,7-9,14-17,24-27,30-33,56H2,(H,57,64)(H,58,70)(H,59,65)/t35-,42+/m1/s1.

What are the key properties of N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 984.55 g/mol, XLogP of 6.47, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-5-amino-1-[4-[[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 144870566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).