[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C50H62N10O13S — CID 158852932

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158852932) has the molecular formula C50H62N10O13S and a molecular weight of 1043.17 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 158852932
• Molecular Formula: C50H62N10O13S
• Molecular Weight: 1043.17 g/mol
• Exact Mass: 1042.42
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3c4c(ccc(C)c4O)C(=O)N4C=C(/C=C/C(N)=O)C[C@H]4[C@@H]3O)cc2)C(C)C)C1
• InChI: InChI=1S/C50H62N10O13S/c1-6-40(64)56-26-57(41(65)7-2)28-58(27-56)42(66)18-20-74-25-39(63)55-43(29(3)4)37(61)22-33(9-8-19-53-49(52)71)46(68)54-34-14-11-31(12-15-34)24-73-50(72)60-44-35(16-10-30(5)45(44)67)47(69)59-23-32(13-17-38(51)62)21-36(59)48(60)70/h6-7,10-17,23,29,33,36,43,48,67,70H,1-2,8-9,18-22,24-28H2,3-5H3,(H2,51,62)(H,54,68)(H,55,63)(H3,52,53,71)/b17-13+/t33-,36+,43+,48+/m1/s1
• InChIKey: DMSDZIJMPOLIML-KRCMBNHXSA-N
• XLogP: 2.29
• TPSA: 324.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.17
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158852932) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3c4c(ccc(C)c4O)C(=O)N4C=C(/C=C/C(N)=O)C[C@H]4[C@@H]3O)cc2)C(C)C)C1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is DMSDZIJMPOLIML-KRCMBNHXSA-N. The full InChI is InChI=1S/C50H62N10O13S/c1-6-40(64)56-26-57(41(65)7-2)28-58(27-56)42(66)18-20-74-25-39(63)55-43(29(3)4)37(61)22-33(9-8-19-53-49(52)71)46(68)54-34-14-11-31(12-15-34)24-73-50(72)60-44-35(16-10-30(5)45(44)67)47(69)59-23-32(13-17-38(51)62)21-36(59)48(60)70/h6-7,10-17,23,29,33,36,43,48,67,70H,1-2,8-9,18-22,24-28H2,3-5H3,(H2,51,62)(H,54,68)(H,55,63)(H3,52,53,71)/b17-13+/t33-,36+,43+,48+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1043.17 g/mol, XLogP of 2.29, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158852932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).