(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

C26H40N4O5 — CID 44571997

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)28-20(14(2)3)24(33)30-22(16(5)17(6)31)26(35)27-19(23(32)29-21)13-18-11-9-8-10-12-18/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33)/t15-,16+,17+,19-,20-,21-,22-/m0/s1
InChIKeyDIDDMMTUXXHTQR-FELOTHHLSA-N
MW488.63 g/mol
LogP0.90
Rot. Bonds7

About (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

(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 (PubChem CID 44571997) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44571997
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)28-20(14(2)3)24(33)30-22(16(5)17(6)31)26(35)27-19(23(32)29-21)13-18-11-9-8-10-12-18/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33)/t15-,16+,17+,19-,20-,21-,22-/m0/s1
InChIKeyDIDDMMTUXXHTQR-FELOTHHLSA-N
XLogP0.90
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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(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
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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
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CID 155546296

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (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?
The InChIKey is DIDDMMTUXXHTQR-FELOTHHLSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)28-20(14(2)3)24(33)30-22(16(5)17(6)31)26(35)27-19(23(32)29-21)13-18-11-9-8-10-12-18/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33)/t15-,16+,17+,19-,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.63 g/mol, XLogP of 0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44571997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).