(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C32H43N5O7 — CID 131893297

IUPAC(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC(C)Oc1cccc(C(=O)N2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)c1
InChIInChI=1S/C32H43N5O7/c1-19(2)27-31(42)34-25(16-22-10-7-6-8-11-22)29(40)36-28(21(5)38)30(41)33-14-15-37(18-26(39)35-27)32(43)23-12-9-13-24(17-23)44-20(3)4/h6-13,17,19-21,25,27-28,38H,14-16,18H2,1-5H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t21-,25+,27-,28+/m1/s1
InChIKeyQPSGQZCIKUSULC-DXPBBNORSA-N
MW609.72 g/mol
LogP0.78
Rot. Bonds7

About (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 131893297) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID131893297
Molecular FormulaC32H43N5O7
Molecular Weight609.72 g/mol
Exact Mass609.32
IUPAC Name(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC(C)Oc1cccc(C(=O)N2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)c1
InChIInChI=1S/C32H43N5O7/c1-19(2)27-31(42)34-25(16-22-10-7-6-8-11-22)29(40)36-28(21(5)38)30(41)33-14-15-37(18-26(39)35-27)32(43)23-12-9-13-24(17-23)44-20(3)4/h6-13,17,19-21,25,27-28,38H,14-16,18H2,1-5H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t21-,25+,27-,28+/m1/s1
InChIKeyQPSGQZCIKUSULC-DXPBBNORSA-N
XLogP0.78
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131944023
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131916964
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[4-(2-oxopiperidin-1-yl)butanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131890803
(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131895019
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131928105
(3R,6S,9S,12R)-16-[2-(benzotriazol-2-yl)acetyl]-3-benzyl-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131938055
(3R,6S,9S,12R)-3-benzyl-16-[2-(2,4-difluorophenyl)acetyl]-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131935706
(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone
CID 131927099
4-[3-(2-methylpropoxy)benzoyl]piperazin-2-one
CID 60645920
15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 73108759
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 131893297) is (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is CC(C)Oc1cccc(C(=O)N2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)c1.
What is the InChIKey of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is QPSGQZCIKUSULC-DXPBBNORSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-19(2)27-31(42)34-25(16-22-10-7-6-8-11-22)29(40)36-28(21(5)38)30(41)33-14-15-37(18-26(39)35-27)32(43)23-12-9-13-24(17-23)44-20(3)4/h6-13,17,19-21,25,27-28,38H,14-16,18H2,1-5H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t21-,25+,27-,28+/m1/s1.
What are the key properties of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 609.72 g/mol, XLogP of 0.78, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 131893297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).