(3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C27H42N4O5 — CID 25154747

IUPAC(3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-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@@H](C)CC)NC1=O
InChIInChI=1S/C27H42N4O5/c1-7-15(3)21-25(34)30-22(16(4)8-2)26(35)31-23(17(5)18(6)32)27(36)28-20(24(33)29-21)14-19-12-10-9-11-13-19/h9-13,15-18,20-23,32H,7-8,14H2,1-6H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)/t15-,16-,17+,18+,20-,21-,22-,23-/m0/s1
InChIKeyPCZVRCIZMAPKOI-HMHHHFJXSA-N
MW502.66 g/mol
LogP1.29
Rot. Bonds8

About (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 25154747) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID25154747
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Name(3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-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@@H](C)CC)NC1=O
InChIInChI=1S/C27H42N4O5/c1-7-15(3)21-25(34)30-22(16(4)8-2)26(35)31-23(17(5)18(6)32)27(36)28-20(24(33)29-21)14-19-12-10-9-11-13-19/h9-13,15-18,20-23,32H,7-8,14H2,1-6H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)/t15-,16-,17+,18+,20-,21-,22-,23-/m0/s1
InChIKeyPCZVRCIZMAPKOI-HMHHHFJXSA-N
XLogP1.29
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 25154747) is (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-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@@H](C)CC)NC1=O.
What is the InChIKey of (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is PCZVRCIZMAPKOI-HMHHHFJXSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-7-15(3)21-25(34)30-22(16(4)8-2)26(35)31-23(17(5)18(6)32)27(36)28-20(24(33)29-21)14-19-12-10-9-11-13-19/h9-13,15-18,20-23,32H,7-8,14H2,1-6H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)/t15-,16-,17+,18+,20-,21-,22-,23-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 502.66 g/mol, XLogP of 1.29, 8 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-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 25154747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).