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

C31H37N5O6 — CID 58892864

IUPAC(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCC(NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1)c1ccccc1
InChIInChI=1S/C31H37N5O6/c1-17(18-5-3-2-4-6-18)34-30(41)25-14-22-12-20(8-10-28(22)39)19-7-9-27(38)21(11-19)13-24(33)29(40)35-26(31(42)36-25)15-23(37)16-32/h2-12,17,23-26,37-39H,13-16,32-33H2,1H3,(H,34,41)(H,35,40)(H,36,42)/t17?,23-,24+,25+,26+/m1/s1
InChIKeyZJMVTWBBPZXTSP-NCTSDHBHSA-N
MW575.67 g/mol
LogP0.75
Rot. Bonds6

About (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 58892864) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
PubChem CID58892864
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC Name(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCC(NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1)c1ccccc1
InChIInChI=1S/C31H37N5O6/c1-17(18-5-3-2-4-6-18)34-30(41)25-14-22-12-20(8-10-28(22)39)19-7-9-27(38)21(11-19)13-24(33)29(40)35-26(31(42)36-25)15-23(37)16-32/h2-12,17,23-26,37-39H,13-16,32-33H2,1H3,(H,34,41)(H,35,40)(H,36,42)/t17?,23-,24+,25+,26+/m1/s1
InChIKeyZJMVTWBBPZXTSP-NCTSDHBHSA-N
XLogP0.75
TPSA200.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 50.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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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Related Compounds

(8R,11R,14R)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-(1-cyclohexylethyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 20704367
(8R,11R,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-N-(1-cyclohexylethyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 20704366
2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]acetic acid
CID 58892866
(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-N-(2-hydroxyethyl)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 10007769
(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-N,N-dimethyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 10347098
(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
CID 58868925
methyl (2S)-3-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5-chloro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]propanoate
CID 58868910
(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
CID 58868808
(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 59688128
(8R,11R,14R)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-N-(2-hydroxyethyl)-N-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 22829513
(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-N-(2-hydroxyethyl)-N-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;hydrochloride
CID 10483041
(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-4,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
CID 58868913

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 58892864) is (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CC(NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1)c1ccccc1.
What is the InChIKey of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The InChIKey is ZJMVTWBBPZXTSP-NCTSDHBHSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-17(18-5-3-2-4-6-18)34-30(41)25-14-22-12-20(8-10-28(22)39)19-7-9-27(38)21(11-19)13-24(33)29(40)35-26(31(42)36-25)15-23(37)16-32/h2-12,17,23-26,37-39H,13-16,32-33H2,1H3,(H,34,41)(H,35,40)(H,36,42)/t17?,23-,24+,25+,26+/m1/s1.
What are the key properties of (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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 575.67 g/mol, XLogP of 0.75, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-N-(1-phenylethyl)-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 58892864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).