(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C31H30N4O3S — CID 95373689

IUPAC(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C31H30N4O3S/c1-39-16-15-25(29(36)32-18-19-9-3-2-4-10-19)34-30(37)26-17-23-20-11-7-8-14-24(20)33-27(23)28-21-12-5-6-13-22(21)31(38)35(26)28/h2-14,25-26,28,33H,15-18H2,1H3,(H,32,36)(H,34,37)/t25-,26-,28+/m0/s1
InChIKeyQSHBITULIXIKGP-UNCTUWKVSA-N
MW538.67 g/mol
LogP4.19
Rot. Bonds8

About (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 95373689) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

Compound Name(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
PubChem CID95373689
Molecular FormulaC31H30N4O3S
Molecular Weight538.67 g/mol
Exact Mass538.20
IUPAC Name(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C31H30N4O3S/c1-39-16-15-25(29(36)32-18-19-9-3-2-4-10-19)34-30(37)26-17-23-20-11-7-8-14-24(20)33-27(23)28-21-12-5-6-13-22(21)31(38)35(26)28/h2-14,25-26,28,33H,15-18H2,1H3,(H,32,36)(H,34,37)/t25-,26-,28+/m0/s1
InChIKeyQSHBITULIXIKGP-UNCTUWKVSA-N
XLogP4.19
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The IUPAC name of (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 95373689) is (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.
What is the SMILES notation for (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The canonical SMILES for (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccccc1.
What is the InChIKey of (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The InChIKey is QSHBITULIXIKGP-UNCTUWKVSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-39-16-15-25(29(36)32-18-19-9-3-2-4-10-19)34-30(37)26-17-23-20-11-7-8-14-24(20)33-27(23)28-21-12-5-6-13-22(21)31(38)35(26)28/h2-14,25-26,28,33H,15-18H2,1H3,(H,32,36)(H,34,37)/t25-,26-,28+/m0/s1.
What are the key properties of (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 95373689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).