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

C26H40N4O5 — CID 44572034

IUPAC(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC2=CC=CC=C2)[C@H](C)[C@@H](C)O
InChIInChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1
InChIKeyZWHILRBVKJAMNY-FELOTHHLSA-N
MW488.60 g/mol
LogP3.00
Rot. Bonds7

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

(3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone (PubChem CID 44572034) has the molecular formula C26H40N4O5 and a molecular weight of 488.60 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
PubChem CID44572034
Molecular FormulaC26H40N4O5
Molecular Weight488.60 g/mol
Exact Mass488.30
IUPAC Name(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC2=CC=CC=C2)[C@H](C)[C@@H](C)O
InChIInChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1
InChIKeyZWHILRBVKJAMNY-FELOTHHLSA-N
XLogP3.00
TPSA137.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity752

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-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-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
The IUPAC name of (3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone (CID 44572034) is (3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-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-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
The canonical SMILES for (3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone is CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC2=CC=CC=C2)[C@H](C)[C@@H](C)O.
What is the InChIKey of (3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
The InChIKey is ZWHILRBVKJAMNY-FELOTHHLSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone?
(3S,6S,9S,12S)-3-benzyl-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone has a molecular weight of 488.60 g/mol, XLogP of 3.00, 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-9-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone is sourced from PubChem (CID 44572034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).