(3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C37H68N8O6 — CID 162650941

IUPAC(3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCC)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CN1CCCC
InChIInChI=1S/C37H68N8O6/c1-6-9-17-31-37(50)44(5)30(14-8-3)35(48)43-32(25-15-12-11-13-16-25)36(49)41-28(21-38)33(46)42-29(23-51-27-19-26(39)20-27)34(47)40-24(4)22-45(31)18-10-7-2/h24-32H,6-23,38-39H2,1-5H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t24-,26?,27?,28+,29+,30+,31+,32+/m1/s1
InChIKeyVWYCAAXGZQWQTI-LFDHIWMTSA-N
MW721.00 g/mol
LogP1.29
Rot. Bonds13

About (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 162650941) has the molecular formula C37H68N8O6 and a molecular weight of 721.00 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
PubChem CID162650941
Molecular FormulaC37H68N8O6
Molecular Weight721.00 g/mol
Exact Mass720.53
IUPAC Name(3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCC)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CN1CCCC
InChIInChI=1S/C37H68N8O6/c1-6-9-17-31-37(50)44(5)30(14-8-3)35(48)43-32(25-15-12-11-13-16-25)36(49)41-28(21-38)33(46)42-29(23-51-27-19-26(39)20-27)34(47)40-24(4)22-45(31)18-10-7-2/h24-32H,6-23,38-39H2,1-5H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t24-,26?,27?,28+,29+,30+,31+,32+/m1/s1
InChIKeyVWYCAAXGZQWQTI-LFDHIWMTSA-N
XLogP1.29
TPSA201.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.00
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 167319394
cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 155693437
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 167027317
(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 155228383
(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 155121037
6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 175833815
(6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 155228536
1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 167319401
(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 175833816
(2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone
CID 155228524
(3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 164706188
6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 155693434

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 162650941) is (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCC[C@H]1C(=O)N(C)[C@@H](CCC)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CN1CCCC.
What is the InChIKey of (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The InChIKey is VWYCAAXGZQWQTI-LFDHIWMTSA-N. The full InChI is InChI=1S/C37H68N8O6/c1-6-9-17-31-37(50)44(5)30(14-8-3)35(48)43-32(25-15-12-11-13-16-25)36(49)41-28(21-38)33(46)42-29(23-51-27-19-26(39)20-27)34(47)40-24(4)22-45(31)18-10-7-2/h24-32H,6-23,38-39H2,1-5H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t24-,26?,27?,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 721.00 g/mol, XLogP of 1.29, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18R)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 162650941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).