(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone

C27H40N6O5S — CID 131908735

IUPAC(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone
SMILESCSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](N)CN2C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C27H40N6O5S/c1-15(2)23-27(38)33-14-18(28)12-21(33)26(37)29-16(3)24(35)31-20(17-8-6-5-7-9-17)13-22(34)30-19(10-11-39-4)25(36)32-23/h5-9,15-16,18-21,23H,10-14,28H2,1-4H3,(H,29,37)(H,30,34)(H,31,35)(H,32,36)/t16-,18-,19-,20-,21-,23-/m0/s1
InChIKeyBLUJVJBLRNAZBB-XZOPAUEMSA-N
MW560.72 g/mol
LogP0.06
Rot. Bonds5

About (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone

(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone (PubChem CID 131908735) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone.

Molecular Properties

Compound Name(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone
PubChem CID131908735
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC Name(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone
SMILESCSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](N)CN2C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C27H40N6O5S/c1-15(2)23-27(38)33-14-18(28)12-21(33)26(37)29-16(3)24(35)31-20(17-8-6-5-7-9-17)13-22(34)30-19(10-11-39-4)25(36)32-23/h5-9,15-16,18-21,23H,10-14,28H2,1-4H3,(H,29,37)(H,30,34)(H,31,35)(H,32,36)/t16-,18-,19-,20-,21-,23-/m0/s1
InChIKeyBLUJVJBLRNAZBB-XZOPAUEMSA-N
XLogP0.06
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone with MolForge

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Related Compounds

N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]benzamide
CID 131903271
N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-1H-indole-7-carboxamide
CID 131932438
2-indazol-2-yl-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]acetamide
CID 131899951
3-methyl-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-1,2-oxazole-5-carboxamide
CID 131907600
3-(1H-benzimidazol-2-yl)-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]propanamide
CID 131888884
N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
CID 131911561
(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 154496422
(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 57396106
N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide
CID 131890637
(3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 23655167
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
(3R,7S,8aS)-7-(1-benzothiophen-2-ylmethylamino)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853289

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone?
The IUPAC name of (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone (CID 131908735) is (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone.
What is the SMILES notation for (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone?
The canonical SMILES for (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone is CSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](N)CN2C(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone?
The InChIKey is BLUJVJBLRNAZBB-XZOPAUEMSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-15(2)23-27(38)33-14-18(28)12-21(33)26(37)29-16(3)24(35)31-20(17-8-6-5-7-9-17)13-22(34)30-19(10-11-39-4)25(36)32-23/h5-9,15-16,18-21,23H,10-14,28H2,1-4H3,(H,29,37)(H,30,34)(H,31,35)(H,32,36)/t16-,18-,19-,20-,21-,23-/m0/s1.
What are the key properties of (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone?
(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone has a molecular weight of 560.72 g/mol, XLogP of 0.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone is sourced from PubChem (CID 131908735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).