(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid

C27H41N5O5S2 — CID 177484158

IUPAC(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](N)CSC[C@@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC1=S
InChIInChI=1S/C27H41N5O5S2/c1-5-16(4)22-26(38)31-20(12-17-9-7-6-8-10-17)25(35)29-19(11-15(2)3)24(34)30-21(27(36)37)14-39-13-18(28)23(33)32-22/h6-10,15-16,18-22H,5,11-14,28H2,1-4H3,(H,29,35)(H,30,34)(H,31,38)(H,32,33)(H,36,37)/t16-,18+,19?,20?,21-,22-/m0/s1
InChIKeySPIHGQNTFNVWGF-CNFNWNLXSA-N
MW579.79 g/mol
LogP1.22
Rot. Bonds7

About (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid

(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid (PubChem CID 177484158) has the molecular formula C27H41N5O5S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
PubChem CID177484158
Molecular FormulaC27H41N5O5S2
Molecular Weight579.79 g/mol
Exact Mass579.25
IUPAC Name(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](N)CSC[C@@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC1=S
InChIInChI=1S/C27H41N5O5S2/c1-5-16(4)22-26(38)31-20(12-17-9-7-6-8-10-17)25(35)29-19(11-15(2)3)24(34)30-21(27(36)37)14-39-13-18(28)23(33)32-22/h6-10,15-16,18-22H,5,11-14,28H2,1-4H3,(H,29,35)(H,30,34)(H,31,38)(H,32,33)(H,36,37)/t16-,18+,19?,20?,21-,22-/m0/s1
InChIKeySPIHGQNTFNVWGF-CNFNWNLXSA-N
XLogP1.22
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid with MolForge

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Related Compounds

(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
CID 177419524
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate
CID 102175321
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(4R,7S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
CID 177442628
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
CID 11766677
(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 102453269
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997

Frequently Asked Questions

What is the IUPAC name of (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
The IUPAC name of (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid (CID 177484158) is (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid.
What is the SMILES notation for (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
The canonical SMILES for (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](N)CSC[C@@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC1=S.
What is the InChIKey of (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
The InChIKey is SPIHGQNTFNVWGF-CNFNWNLXSA-N. The full InChI is InChI=1S/C27H41N5O5S2/c1-5-16(4)22-26(38)31-20(12-17-9-7-6-8-10-17)25(35)29-19(11-15(2)3)24(34)30-21(27(36)37)14-39-13-18(28)23(33)32-22/h6-10,15-16,18-22H,5,11-14,28H2,1-4H3,(H,29,35)(H,30,34)(H,31,38)(H,32,33)(H,36,37)/t16-,18+,19?,20?,21-,22-/m0/s1.
What are the key properties of (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid has a molecular weight of 579.79 g/mol, XLogP of 1.22, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid is sourced from PubChem (CID 177484158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).