(3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide

C43H60N6O7 — CID 6482241

IUPAC(3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C43H60N6O7/c1-4-17-33(39(52)42(55)44-28-36(51)48-38(43(56)49(2)3)32-23-13-9-14-24-32)45-40(53)34-27-30-20-16-19-29(26-30)18-10-6-5-7-15-25-35(50)47-37(41(54)46-34)31-21-11-8-12-22-31/h9,13-14,16,19-20,23-24,26,31,33-34,37-38H,4-8,10-12,15,17-18,21-22,25,27-28H2,1-3H3,(H,44,55)(H,45,53)(H,46,54)(H,47,50)(H,48,51)/t33?,34-,37-,38-/m0/s1
InChIKeySVXTYUSNXFFBOB-HDRUWMPFSA-N
MW772.99 g/mol
LogP3.59
Rot. Bonds12

About (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide

(3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide (PubChem CID 6482241) has the molecular formula C43H60N6O7 and a molecular weight of 772.99 g/mol. Its IUPAC name is (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide
PubChem CID6482241
Molecular FormulaC43H60N6O7
Molecular Weight772.99 g/mol
Exact Mass772.45
IUPAC Name(3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C43H60N6O7/c1-4-17-33(39(52)42(55)44-28-36(51)48-38(43(56)49(2)3)32-23-13-9-14-24-32)45-40(53)34-27-30-20-16-19-29(26-30)18-10-6-5-7-15-25-35(50)47-37(41(54)46-34)31-21-11-8-12-22-31/h9,13-14,16,19-20,23-24,26,31,33-34,37-38H,4-8,10-12,15,17-18,21-22,25,27-28H2,1-3H3,(H,44,55)(H,45,53)(H,46,54)(H,47,50)(H,48,51)/t33?,34-,37-,38-/m0/s1
InChIKeySVXTYUSNXFFBOB-HDRUWMPFSA-N
XLogP3.59
TPSA182.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.99
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide?
The IUPAC name of (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide (CID 6482241) is (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide?
The canonical SMILES for (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide is CCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide?
The InChIKey is SVXTYUSNXFFBOB-HDRUWMPFSA-N. The full InChI is InChI=1S/C43H60N6O7/c1-4-17-33(39(52)42(55)44-28-36(51)48-38(43(56)49(2)3)32-23-13-9-14-24-32)45-40(53)34-27-30-20-16-19-29(26-30)18-10-6-5-7-15-25-35(50)47-37(41(54)46-34)31-21-11-8-12-22-31/h9,13-14,16,19-20,23-24,26,31,33-34,37-38H,4-8,10-12,15,17-18,21-22,25,27-28H2,1-3H3,(H,44,55)(H,45,53)(H,46,54)(H,47,50)(H,48,51)/t33?,34-,37-,38-/m0/s1.
What are the key properties of (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide?
(3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide has a molecular weight of 772.99 g/mol, XLogP of 3.59, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carboxamide is sourced from PubChem (CID 6482241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).