(3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone

C25H38N4O5 — CID 44572035

IUPAC(3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-di(propan-2-yl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)CC2=CC=CC=C2)[C@@H](C)O
InChIInChI=1S/C25H38N4O5/c1-13(2)19-23(32)28-20(14(3)4)24(33)29-21(15(5)16(6)30)25(34)26-18(22(31)27-19)12-17-10-8-7-9-11-17/h7-11,13-16,18-21,30H,12H2,1-6H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)/t15-,16-,18+,19+,20+,21+/m1/s1
InChIKeyCXMBFUMTPNXCMT-HDHGSYJOSA-N
MW474.60 g/mol
LogP2.70
Rot. Bonds6

About (3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone

(3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone (PubChem CID 44572035) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-di(propan-2-yl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
PubChem CID44572035
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name(3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-di(propan-2-yl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)CC2=CC=CC=C2)[C@@H](C)O
InChIInChI=1S/C25H38N4O5/c1-13(2)19-23(32)28-20(14(3)4)24(33)29-21(15(5)16(6)30)25(34)26-18(22(31)27-19)12-17-10-8-7-9-11-17/h7-11,13-16,18-21,30H,12H2,1-6H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)/t15-,16-,18+,19+,20+,21+/m1/s1
InChIKeyCXMBFUMTPNXCMT-HDHGSYJOSA-N
XLogP2.70
TPSA137.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity735

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone with MolForge

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Related Compounds

Polymyxin B
CID 49800004
Polymyxin
CID 3083714
Nelipepimut-S
CID 9941306
Phe-Val
CID 7359122
Thr-Phe
CID 7010580
AS1387392
CID 44563351
Polymyxin B1
CID 11228650
Aerosporin
CID 4868
Cyclorgdfv
CID 9851104
Skf 107457
CID 444196
Leucyl-phenylalanine amide
CID 3082491
Almiramide C
CID 46237304

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
The IUPAC name of (3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone (CID 44572035) is (3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-di(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-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
The canonical SMILES for (3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone is C[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)CC2=CC=CC=C2)[C@@H](C)O.
What is the InChIKey of (3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
The InChIKey is CXMBFUMTPNXCMT-HDHGSYJOSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-13(2)19-23(32)28-20(14(3)4)24(33)29-21(15(5)16(6)30)25(34)26-18(22(31)27-19)12-17-10-8-7-9-11-17/h7-11,13-16,18-21,30H,12H2,1-6H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)/t15-,16-,18+,19+,20+,21+/m1/s1.
What are the key properties of (3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
(3S,6S,9S,12S)-3-benzyl-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone has a molecular weight of 474.60 g/mol, XLogP of 2.70, 6 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-6-((2S,3R)-3-hydroxybutan-2-yl)-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone is sourced from PubChem (CID 44572035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).