[4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate

C59H68ClN11O12 — CID 134433203

About [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 134433203) has the molecular formula C59H68ClN11O12 and a molecular weight of 1158.71 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 134433203
• Molecular Formula: C59H68ClN11O12
• Molecular Weight: 1158.71 g/mol
• Exact Mass: 1157.47
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
• SMILES: CN[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCN2C(=O)C=CC2=O)C(=O)Oc2cc3c(c4c(C)cccc24)[C@H](CCl)CN3C(=O)/C(=C/Nc2ccc(NC(=O)c3ccc(O)cc3)cc2)NN)cc1)C(C)C
• InChI: InChI=1S/C59H68ClN11O12/c1-35(2)53(62-5)56(77)64-37(4)54(75)65-42-14-10-38(11-15-42)34-82-58(79)68(6)24-25-69(26-28-81-29-27-70-49(73)22-23-50(70)74)59(80)83-48-30-47-52(51-36(3)8-7-9-45(48)51)40(31-60)33-71(47)57(78)46(67-61)32-63-41-16-18-43(19-17-41)66-55(76)39-12-20-44(72)21-13-39/h7-23,30,32,35,37,40,53,62-63,67,72H,24-29,31,33-34,61H2,1-6H3,(H,64,77)(H,65,75)(H,66,76)/b46-32-/t37-,40+,53-/m0/s1
• InChIKey: FDLREMDYVSYHPX-NSBYUJBVSA-N
• XLogP: 5.89
• TPSA: 295.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (CID 134433203) is [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is CN[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCN2C(=O)C=CC2=O)C(=O)Oc2cc3c(c4c(C)cccc24)[C@H](CCl)CN3C(=O)/C(=C/Nc2ccc(NC(=O)c3ccc(O)cc3)cc2)NN)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is FDLREMDYVSYHPX-NSBYUJBVSA-N. The full InChI is InChI=1S/C59H68ClN11O12/c1-35(2)53(62-5)56(77)64-37(4)54(75)65-42-14-10-38(11-15-42)34-82-58(79)68(6)24-25-69(26-28-81-29-27-70-49(73)22-23-50(70)74)59(80)83-48-30-47-52(51-36(3)8-7-9-45(48)51)40(31-60)33-71(47)57(78)46(67-61)32-63-41-16-18-43(19-17-41)66-55(76)39-12-20-44(72)21-13-39/h7-23,30,32,35,37,40,53,62-63,67,72H,24-29,31,33-34,61H2,1-6H3,(H,64,77)(H,65,75)(H,66,76)/b46-32-/t37-,40+,53-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 1158.71 g/mol, XLogP of 5.89, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[(Z)-2-hydrazinyl-3-[4-[(4-hydroxybenzoyl)amino]anilino]prop-2-enoyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 134433203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).