[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate

C66H68ClN9O18P2 — CID 129273514

About [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate (PubChem CID 129273514) has the molecular formula C66H68ClN9O18P2 and a molecular weight of 1372.72 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate
• PubChem CID: 129273514
• Molecular Formula: C66H68ClN9O18P2
• Molecular Weight: 1372.72 g/mol
• Exact Mass: 1371.38
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate
• SMILES: NC(=O)NCCC[C@H](NC(=O)C1(C(=O)NCCCCCN2C(=O)C=CC2=O)CCC1)C(=O)Nc1ccc(COC(=O)Nc2cc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)ccc2/C=C/C(=O)N2CCc3c2cc(OP(=O)(O)O)c2ccccc32)cc1
• InChI: InChI=1S/C66H68ClN9O18P2/c67-37-43-38-76(53-36-55(94-96(89,90)91)48-12-4-5-13-49(48)60(43)53)59(80)23-18-40-15-19-42(20-24-56(77)74-33-27-46-45-10-2-3-11-47(45)54(35-52(46)74)93-95(86,87)88)51(34-40)73-65(85)92-39-41-16-21-44(22-17-41)71-61(81)50(14-8-31-70-64(68)84)72-63(83)66(28-9-29-66)62(82)69-30-6-1-7-32-75-57(78)25-26-58(75)79/h2-5,10-13,15-26,34-36,43,50H,1,6-9,14,27-33,37-39H2,(H,69,82)(H,71,81)(H,72,83)(H,73,85)(H3,68,70,84)(H2,86,87,88)(H2,89,90,91)/b23-18+,24-20+/t43-,50+/m1/s1
• InChIKey: VHTGXFLNEJLUFO-CHVFBMQMSA-N
• XLogP: 7.92
• TPSA: 392.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1372.72
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate (CID 129273514) is [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate is NC(=O)NCCC[C@H](NC(=O)C1(C(=O)NCCCCCN2C(=O)C=CC2=O)CCC1)C(=O)Nc1ccc(COC(=O)Nc2cc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)ccc2/C=C/C(=O)N2CCc3c2cc(OP(=O)(O)O)c2ccccc32)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate?

The InChIKey is VHTGXFLNEJLUFO-CHVFBMQMSA-N. The full InChI is InChI=1S/C66H68ClN9O18P2/c67-37-43-38-76(53-36-55(94-96(89,90)91)48-12-4-5-13-49(48)60(43)53)59(80)23-18-40-15-19-42(20-24-56(77)74-33-27-46-45-10-2-3-11-47(45)54(35-52(46)74)93-95(86,87)88)51(34-40)73-65(85)92-39-41-16-21-44(22-17-41)71-61(81)50(14-8-31-70-64(68)84)72-63(83)66(28-9-29-66)62(82)69-30-6-1-7-32-75-57(78)25-26-58(75)79/h2-5,10-13,15-26,34-36,43,50H,1,6-9,14,27-33,37-39H2,(H,69,82)(H,71,81)(H,72,83)(H,73,85)(H3,68,70,84)(H2,86,87,88)(H2,89,90,91)/b23-18+,24-20+/t43-,50+/m1/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate has a molecular weight of 1372.72 g/mol, XLogP of 7.92, 27 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-oxo-3-(5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl)prop-1-enyl]phenyl]carbamate is sourced from PubChem (CID 129273514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).