(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione

C27H43F2N5O7 — CID 146116335

IUPAC(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N(CCNC3CCCC3)CC(=O)N3C[C@@H](NC4CCC(F)(F)CC4)C[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C27H43F2N5O7/c28-27(29)7-5-16(6-8-27)32-17-11-18-25(39)31-12-19-21(36)22(37)23(38)24(41-19)26(40)33(14-20(35)34(18)13-17)10-9-30-15-3-1-2-4-15/h15-19,21-24,30,32,36-38H,1-14H2,(H,31,39)/t17-,18-,19-,21-,22+,23+,24-/m0/s1
InChIKeyCDPDMXAUFOFNPK-UWYIZWMDSA-N
MW587.67 g/mol
LogP-1.54
Rot. Bonds6

About (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione

(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione (PubChem CID 146116335) has the molecular formula C27H43F2N5O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione.

Molecular Properties

Compound Name(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
PubChem CID146116335
Molecular FormulaC27H43F2N5O7
Molecular Weight587.67 g/mol
Exact Mass587.31
IUPAC Name(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N(CCNC3CCCC3)CC(=O)N3C[C@@H](NC4CCC(F)(F)CC4)C[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C27H43F2N5O7/c28-27(29)7-5-16(6-8-27)32-17-11-18-25(39)31-12-19-21(36)22(37)23(38)24(41-19)26(40)33(14-20(35)34(18)13-17)10-9-30-15-3-1-2-4-15/h15-19,21-24,30,32,36-38H,1-14H2,(H,31,39)/t17-,18-,19-,21-,22+,23+,24-/m0/s1
InChIKeyCDPDMXAUFOFNPK-UWYIZWMDSA-N
XLogP-1.54
TPSA163.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione with MolForge

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Related Compounds

(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-15,16,17-trihydroxy-7-[4-(phenoxymethyl)triazol-1-yl]-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 154813215
N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116339
(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813664
(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione
CID 11001653
N-[2-[(15S,17S)-17-[(1-methylpiperidin-4-yl)amino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]-2-phenoxyacetamide
CID 146116344
(1R,5R,12S)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813668
(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione
CID 154813448
(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813662
(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813368
1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea
CID 126460985
1-[2-(cyclopropylamino)ethyl]-4-methylpiperazine-2,5-dione
CID 79937114
3-[2-(cycloheptylamino)ethyl]-1,3-oxazolidin-2-one
CID 115306833

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione?
The IUPAC name of (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione (CID 146116335) is (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione.
What is the SMILES notation for (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione?
The canonical SMILES for (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione is O=C1NC[C@@H]2O[C@H](C(=O)N(CCNC3CCCC3)CC(=O)N3C[C@@H](NC4CCC(F)(F)CC4)C[C@@H]13)[C@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione?
The InChIKey is CDPDMXAUFOFNPK-UWYIZWMDSA-N. The full InChI is InChI=1S/C27H43F2N5O7/c28-27(29)7-5-16(6-8-27)32-17-11-18-25(39)31-12-19-21(36)22(37)23(38)24(41-19)26(40)33(14-20(35)34(18)13-17)10-9-30-15-3-1-2-4-15/h15-19,21-24,30,32,36-38H,1-14H2,(H,31,39)/t17-,18-,19-,21-,22+,23+,24-/m0/s1.
What are the key properties of (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione?
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione has a molecular weight of 587.67 g/mol, XLogP of -1.54, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione is sourced from PubChem (CID 146116335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).