N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide

C39H42N4O6S — CID 140666816

IUPACN-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide
SMILESCN1CCC[C@H](NS(=O)(=O)C2CC2)C(=O)N2C[C@@H](NC(=O)Cc3ccc4ccccc4c3)C[C@H]2COc2ccccc2-c2cccc(c2)C1=O
InChIInChI=1S/C39H42N4O6S/c1-42-19-7-13-35(41-50(47,48)33-17-18-33)39(46)43-24-31(40-37(44)21-26-15-16-27-8-2-3-9-28(27)20-26)23-32(43)25-49-36-14-5-4-12-34(36)29-10-6-11-30(22-29)38(42)45/h2-6,8-12,14-16,20,22,31-33,35,41H,7,13,17-19,21,23-25H2,1H3,(H,40,44)/t31-,32-,35-/m0/s1
InChIKeyVRTUGEFFYGVEGE-QVXXBSHFSA-N
MW694.85 g/mol
LogP4.53
Rot. Bonds6

About N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide

N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide (PubChem CID 140666816) has the molecular formula C39H42N4O6S and a molecular weight of 694.85 g/mol. Its IUPAC name is N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide.

Molecular Properties

Compound NameN-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide
PubChem CID140666816
Molecular FormulaC39H42N4O6S
Molecular Weight694.85 g/mol
Exact Mass694.28
IUPAC NameN-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide
SMILESCN1CCC[C@H](NS(=O)(=O)C2CC2)C(=O)N2C[C@@H](NC(=O)Cc3ccc4ccccc4c3)C[C@H]2COc2ccccc2-c2cccc(c2)C1=O
InChIInChI=1S/C39H42N4O6S/c1-42-19-7-13-35(41-50(47,48)33-17-18-33)39(46)43-24-31(40-37(44)21-26-15-16-27-8-2-3-9-28(27)20-26)23-32(43)25-49-36-14-5-4-12-34(36)29-10-6-11-30(22-29)38(42)45/h2-6,8-12,14-16,20,22,31-33,35,41H,7,13,17-19,21,23-25H2,1H3,(H,40,44)/t31-,32-,35-/m0/s1
InChIKeyVRTUGEFFYGVEGE-QVXXBSHFSA-N
XLogP4.53
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.85
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide with MolForge

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Related Compounds

N-[(4S,6S,10S)-14-methyl-10-[(2-naphthalen-1-ylacetyl)amino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-6-yl]-2-(4-phenylphenyl)acetamide
CID 50996683
N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
CID 89114276
N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide
CID 50997032
N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide
CID 123597881
benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate
CID 70934926
2-naphthalen-2-yl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 94100658
2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
CID 140753565
(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide
CID 140753555
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
N-(14-oxo-8-oxa-13,15-diazapentacyclo[19.3.1.02,7.010,13.015,19]pentacosa-1(24),2,4,6,21(25),22-hexaen-18-yl)methanesulfonamide
CID 170293109
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-naphthalen-2-ylacetamide
CID 119455156
N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849395

Frequently Asked Questions

What is the IUPAC name of N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide?
The IUPAC name of N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide (CID 140666816) is N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide.
What is the SMILES notation for N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide?
The canonical SMILES for N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide is CN1CCC[C@H](NS(=O)(=O)C2CC2)C(=O)N2C[C@@H](NC(=O)Cc3ccc4ccccc4c3)C[C@H]2COc2ccccc2-c2cccc(c2)C1=O.
What is the InChIKey of N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide?
The InChIKey is VRTUGEFFYGVEGE-QVXXBSHFSA-N. The full InChI is InChI=1S/C39H42N4O6S/c1-42-19-7-13-35(41-50(47,48)33-17-18-33)39(46)43-24-31(40-37(44)21-26-15-16-27-8-2-3-9-28(27)20-26)23-32(43)25-49-36-14-5-4-12-34(36)29-10-6-11-30(22-29)38(42)45/h2-6,8-12,14-16,20,22,31-33,35,41H,7,13,17-19,21,23-25H2,1H3,(H,40,44)/t31-,32-,35-/m0/s1.
What are the key properties of N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide?
N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide has a molecular weight of 694.85 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide is sourced from PubChem (CID 140666816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).