N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide

C38H36ClN5O4S2 — CID 71456707

IUPACN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide
SMILESCSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C38H36ClN5O4S2/c1-38(2,50-49-3)13-12-34(46)40-24-8-10-28-21(14-24)16-30(42-28)36(47)41-25-9-11-29-22(15-25)17-31(43-29)37(48)44-20-23(19-39)35-27-7-5-4-6-26(27)33(45)18-32(35)44/h4-11,14-18,23,42-43,45H,12-13,19-20H2,1-3H3,(H,40,46)(H,41,47)/t23-/m1/s1
InChIKeyWKBZTEPNMBNGJH-HSZRJFAPSA-N
MW726.32 g/mol
LogP9.25
Rot. Bonds10

About N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide (PubChem CID 71456707) has the molecular formula C38H36ClN5O4S2 and a molecular weight of 726.32 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide
PubChem CID71456707
Molecular FormulaC38H36ClN5O4S2
Molecular Weight726.32 g/mol
Exact Mass725.19
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide
SMILESCSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C38H36ClN5O4S2/c1-38(2,50-49-3)13-12-34(46)40-24-8-10-28-21(14-24)16-30(42-28)36(47)41-25-9-11-29-22(15-25)17-31(43-29)37(48)44-20-23(19-39)35-27-7-5-4-6-26(27)33(45)18-32(35)44/h4-11,14-18,23,42-43,45H,12-13,19-20H2,1-3H3,(H,40,46)(H,41,47)/t23-/m1/s1
InChIKeyWKBZTEPNMBNGJH-HSZRJFAPSA-N
XLogP9.25
TPSA130.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.32
LogP ≤ 59.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide (CID 71456707) is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide is CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1.
What is the InChIKey of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide?
The InChIKey is WKBZTEPNMBNGJH-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H36ClN5O4S2/c1-38(2,50-49-3)13-12-34(46)40-24-8-10-28-21(14-24)16-30(42-28)36(47)41-25-9-11-29-22(15-25)17-31(43-29)37(48)44-20-23(19-39)35-27-7-5-4-6-26(27)33(45)18-32(35)44/h4-11,14-18,23,42-43,45H,12-13,19-20H2,1-3H3,(H,40,46)(H,41,47)/t23-/m1/s1.
What are the key properties of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide?
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide has a molecular weight of 726.32 g/mol, XLogP of 9.25, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 71456707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).