N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C58H59Cl2N5O13 — CID 175037771

About N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 175037771) has the molecular formula C58H59Cl2N5O13 and a molecular weight of 1105.04 g/mol. Its IUPAC name is N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 175037771
• Molecular Formula: C58H59Cl2N5O13
• Molecular Weight: 1105.04 g/mol
• Exact Mass: 1103.35
• IUPAC Name: N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CC(O)[C@H]1O[C@@H](OOc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3ccc3ccccc43)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C58H59Cl2N5O13/c1-33(66)57-55(74)54(73)56(75)58(76-57)78-77-45-28-44-53(41-12-7-6-11-40(41)45)38(30-60)32-65(44)50(71)20-15-34-14-16-36(18-21-51(72)64-31-37(29-59)52-39-10-5-4-9-35(39)17-19-43(52)64)42(27-34)62-47(68)24-25-61-46(67)13-3-2-8-26-63-48(69)22-23-49(63)70/h4-7,9-12,14-23,27-28,33,37-38,54-58,66,73-75H,2-3,8,13,24-26,29-32H2,1H3,(H,61,67)(H,62,68)/b20-15+,21-18+/t33?,37-,38-,54+,55+,56-,57-,58+/m1/s1
• InChIKey: QJTPLCCHHCSSCX-XBFSZCLDSA-N
• XLogP: 6.19
• TPSA: 244.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1105.04
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 175037771) is N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(O)[C@H]1O[C@@H](OOc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3ccc3ccccc43)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is QJTPLCCHHCSSCX-XBFSZCLDSA-N. The full InChI is InChI=1S/C58H59Cl2N5O13/c1-33(66)57-55(74)54(73)56(75)58(76-57)78-77-45-28-44-53(41-12-7-6-11-40(41)45)38(30-60)32-65(44)50(71)20-15-34-14-16-36(18-21-51(72)64-31-37(29-59)52-39-10-5-4-9-35(39)17-19-43(52)64)42(27-34)62-47(68)24-25-61-46(67)13-3-2-8-26-63-48(69)22-23-49(63)70/h4-7,9-12,14-23,27-28,33,37-38,54-58,66,73-75H,2-3,8,13,24-26,29-32H2,1H3,(H,61,67)(H,62,68)/b20-15+,21-18+/t33?,37-,38-,54+,55+,56-,57-,58+/m1/s1.

What are the key properties of N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1105.04 g/mol, XLogP of 6.19, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(E)-3-[(1S)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]peroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 175037771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).