N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide

C29H43N5O6S — CID 155562027

IUPACN-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
SMILESCC(=O)N[C@@H]1CSC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C29H43N5O6S/c1-16(2)12-21-26(37)33-22(13-17(3)4)27(38)34-23(14-20-10-8-7-9-11-20)29(40)41-15-24(31-19(6)35)28(39)30-18(5)25(36)32-21/h7-11,16-18,21-24H,12-15H2,1-6H3,(H,30,39)(H,31,35)(H,32,36)(H,33,37)(H,34,38)/t18-,21-,22-,23-,24-/m1/s1
InChIKeyMXGDTWRSRJXOIG-YHBXUWTPSA-N
MW589.76 g/mol
LogP1.06
Rot. Bonds7

About N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide

N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide (PubChem CID 155562027) has the molecular formula C29H43N5O6S and a molecular weight of 589.76 g/mol. Its IUPAC name is N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
PubChem CID155562027
Molecular FormulaC29H43N5O6S
Molecular Weight589.76 g/mol
Exact Mass589.29
IUPAC NameN-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
SMILESCC(=O)N[C@@H]1CSC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C29H43N5O6S/c1-16(2)12-21-26(37)33-22(13-17(3)4)27(38)34-23(14-20-10-8-7-9-11-20)29(40)41-15-24(31-19(6)35)28(39)30-18(5)25(36)32-21/h7-11,16-18,21-24H,12-15H2,1-6H3,(H,30,39)(H,31,35)(H,32,36)(H,33,37)(H,34,38)/t18-,21-,22-,23-,24-/m1/s1
InChIKeyMXGDTWRSRJXOIG-YHBXUWTPSA-N
XLogP1.06
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.76
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide with MolForge

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Related Compounds

(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide
CID 155513353
(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
2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid
CID 159138956
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
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
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113560
(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 53320685
(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 134758720
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The IUPAC name of N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide (CID 155562027) is N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide.
What is the SMILES notation for N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The canonical SMILES for N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide is CC(=O)N[C@@H]1CSC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The InChIKey is MXGDTWRSRJXOIG-YHBXUWTPSA-N. The full InChI is InChI=1S/C29H43N5O6S/c1-16(2)12-21-26(37)33-22(13-17(3)4)27(38)34-23(14-20-10-8-7-9-11-20)29(40)41-15-24(31-19(6)35)28(39)30-18(5)25(36)32-21/h7-11,16-18,21-24H,12-15H2,1-6H3,(H,30,39)(H,31,35)(H,32,36)(H,33,37)(H,34,38)/t18-,21-,22-,23-,24-/m1/s1.
What are the key properties of N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide has a molecular weight of 589.76 g/mol, XLogP of 1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide is sourced from PubChem (CID 155562027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).