benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate

C39H39N7O4S — CID 144940797

IUPACbenzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate
SMILESCc1cnc(N[C@@H]2CCC[C@H](NCc3ccc(NC(=O)OCc4ccccc4)cn3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C39H39N7O4S/c1-27-22-42-38(45-37(27)35-25-46(36-18-9-8-17-34(35)36)51(48,49)33-15-6-3-7-16-33)43-30-14-10-13-29(21-30)40-23-31-19-20-32(24-41-31)44-39(47)50-26-28-11-4-2-5-12-28/h2-9,11-12,15-20,22,24-25,29-30,40H,10,13-14,21,23,26H2,1H3,(H,44,47)(H,42,43,45)/t29-,30+/m0/s1
InChIKeyIUVWDTABKCUTBT-XZWHSSHBSA-N
MW701.85 g/mol
LogP7.30
Rot. Bonds11

About benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate

benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate (PubChem CID 144940797) has the molecular formula C39H39N7O4S and a molecular weight of 701.85 g/mol. Its IUPAC name is benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate
PubChem CID144940797
Molecular FormulaC39H39N7O4S
Molecular Weight701.85 g/mol
Exact Mass701.28
IUPAC Namebenzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate
SMILESCc1cnc(N[C@@H]2CCC[C@H](NCc3ccc(NC(=O)OCc4ccccc4)cn3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C39H39N7O4S/c1-27-22-42-38(45-37(27)35-25-46(36-18-9-8-17-34(35)36)51(48,49)33-15-6-3-7-16-33)43-30-14-10-13-29(21-30)40-23-31-19-20-32(24-41-31)44-39(47)50-26-28-11-4-2-5-12-28/h2-9,11-12,15-20,22,24-25,29-30,40H,10,13-14,21,23,26H2,1H3,(H,44,47)(H,42,43,45)/t29-,30+/m0/s1
InChIKeyIUVWDTABKCUTBT-XZWHSSHBSA-N
XLogP7.30
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate (CID 144940797) is benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate is Cc1cnc(N[C@@H]2CCC[C@H](NCc3ccc(NC(=O)OCc4ccccc4)cn3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
The InChIKey is IUVWDTABKCUTBT-XZWHSSHBSA-N. The full InChI is InChI=1S/C39H39N7O4S/c1-27-22-42-38(45-37(27)35-25-46(36-18-9-8-17-34(35)36)51(48,49)33-15-6-3-7-16-33)43-30-14-10-13-29(21-30)40-23-31-19-20-32(24-41-31)44-39(47)50-26-28-11-4-2-5-12-28/h2-9,11-12,15-20,22,24-25,29-30,40H,10,13-14,21,23,26H2,1H3,(H,44,47)(H,42,43,45)/t29-,30+/m0/s1.
What are the key properties of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate has a molecular weight of 701.85 g/mol, XLogP of 7.30, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 144940797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).