(8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C29H40N6O6 — CID 11478623

IUPAC(8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCN1C(=O)[C@H](C[C@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NC1CCNCC1
InChIInChI=1S/C29H40N6O6/c1-35-24(28(40)33-20-6-8-32-9-7-20)13-19-11-17(3-5-26(19)38)16-2-4-25(37)18(10-16)12-22(31)27(39)34-23(29(35)41)14-21(36)15-30/h2-5,10-11,20-24,32,36-38H,6-9,12-15,30-31H2,1H3,(H,33,40)(H,34,39)/t21-,22-,23-,24-/m0/s1
InChIKeyRSGMGWNZPISSDH-ZJZGAYNASA-N
MW568.68 g/mol
LogP-0.92
Rot. Bonds5

About (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 11478623) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
PubChem CID11478623
Molecular FormulaC29H40N6O6
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name(8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCN1C(=O)[C@H](C[C@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NC1CCNCC1
InChIInChI=1S/C29H40N6O6/c1-35-24(28(40)33-20-6-8-32-9-7-20)13-19-11-17(3-5-26(19)38)16-2-4-25(37)18(10-16)12-22(31)27(39)34-23(29(35)41)14-21(36)15-30/h2-5,10-11,20-24,32,36-38H,6-9,12-15,30-31H2,1H3,(H,33,40)(H,34,39)/t21-,22-,23-,24-/m0/s1
InChIKeyRSGMGWNZPISSDH-ZJZGAYNASA-N
XLogP-0.92
TPSA203.27 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 5-0.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 11478623) is (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CN1C(=O)[C@H](C[C@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NC1CCNCC1.
What is the InChIKey of (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The InChIKey is RSGMGWNZPISSDH-ZJZGAYNASA-N. The full InChI is InChI=1S/C29H40N6O6/c1-35-24(28(40)33-20-6-8-32-9-7-20)13-19-11-17(3-5-26(19)38)16-2-4-25(37)18(10-16)12-22(31)27(39)34-23(29(35)41)14-21(36)15-30/h2-5,10-11,20-24,32,36-38H,6-9,12-15,30-31H2,1H3,(H,33,40)(H,34,39)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
(8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 568.68 g/mol, XLogP of -0.92, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-11-[(2S)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-N-piperidin-4-yl-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 11478623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).