(3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione

C27H44N4O4 — CID 11995356

IUPAC(3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCCCCCCNC1=O
InChIInChI=1S/C27H44N4O4/c1-4-11-22-25(33)29-17-10-8-6-5-7-9-16-28-23(18-20-12-14-21(32)15-13-20)26(34)31-24(19(2)3)27(35)30-22/h12-15,19,22-24,28,32H,4-11,16-18H2,1-3H3,(H,29,33)(H,30,35)(H,31,34)/t22-,23+,24+/m0/s1
InChIKeyWODPEOOXAMIJPB-RBZQAINGSA-N
MW488.67 g/mol
LogP2.79
Rot. Bonds5

About (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione

(3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione (PubChem CID 11995356) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione.

Molecular Properties

Compound Name(3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione
PubChem CID11995356
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Name(3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCCCCCCNC1=O
InChIInChI=1S/C27H44N4O4/c1-4-11-22-25(33)29-17-10-8-6-5-7-9-16-28-23(18-20-12-14-21(32)15-13-20)26(34)31-24(19(2)3)27(35)30-22/h12-15,19,22-24,28,32H,4-11,16-18H2,1-3H3,(H,29,33)(H,30,35)(H,31,34)/t22-,23+,24+/m0/s1
InChIKeyWODPEOOXAMIJPB-RBZQAINGSA-N
XLogP2.79
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473
(6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277947
(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
(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboximidamide
CID 89114050
(4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277961
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11157166
(6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 91522730
(6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 158706785
(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11421532
(6S,9S,12S,15S,18S)-15-benzyl-6-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 44584357

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione?
The IUPAC name of (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione (CID 11995356) is (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione.
What is the SMILES notation for (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione?
The canonical SMILES for (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCCCCCCNC1=O.
What is the InChIKey of (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione?
The InChIKey is WODPEOOXAMIJPB-RBZQAINGSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-4-11-22-25(33)29-17-10-8-6-5-7-9-16-28-23(18-20-12-14-21(32)15-13-20)26(34)31-24(19(2)3)27(35)30-22/h12-15,19,22-24,28,32H,4-11,16-18H2,1-3H3,(H,29,33)(H,30,35)(H,31,34)/t22-,23+,24+/m0/s1.
What are the key properties of (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione?
(3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione has a molecular weight of 488.67 g/mol, XLogP of 2.79, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9R)-9-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3-propyl-1,4,7,10-tetrazacyclooctadecane-2,5,8-trione is sourced from PubChem (CID 11995356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).