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

C25H31N5O8 — CID 58892866

IUPAC2-[[(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
SMILESNC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCC(=O)O)NC1=O
InChIInChI=1S/C25H31N5O8/c26-10-16(31)9-19-25(38)30-18(24(37)28-11-22(34)35)8-15-6-13(2-4-21(15)33)12-1-3-20(32)14(5-12)7-17(27)23(36)29-19/h1-6,16-19,31-33H,7-11,26-27H2,(H,28,37)(H,29,36)(H,30,38)(H,34,35)/t16-,17+,18+,19+/m1/s1
InChIKeyODTMNHOOECJILY-XWSJACJDSA-N
MW529.55 g/mol
LogP-1.93
Rot. Bonds6

About 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

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 (PubChem CID 58892866) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID58892866
Molecular FormulaC25H31N5O8
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Name2-[[(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
SMILESNC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCC(=O)O)NC1=O
InChIInChI=1S/C25H31N5O8/c26-10-16(31)9-19-25(38)30-18(24(37)28-11-22(34)35)8-15-6-13(2-4-21(15)33)12-1-3-20(32)14(5-12)7-17(27)23(36)29-19/h1-6,16-19,31-33H,7-11,26-27H2,(H,28,37)(H,29,36)(H,30,38)(H,34,35)/t16-,17+,18+,19+/m1/s1
InChIKeyODTMNHOOECJILY-XWSJACJDSA-N
XLogP-1.93
TPSA237.33 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 5-1.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-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-carboxamide
CID 58868979
(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
(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-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
(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
(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
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
(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]-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCC(=O)O)NC1=O.
What is the InChIKey of 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?
The InChIKey is ODTMNHOOECJILY-XWSJACJDSA-N. The full InChI is InChI=1S/C25H31N5O8/c26-10-16(31)9-19-25(38)30-18(24(37)28-11-22(34)35)8-15-6-13(2-4-21(15)33)12-1-3-20(32)14(5-12)7-17(27)23(36)29-19/h1-6,16-19,31-33H,7-11,26-27H2,(H,28,37)(H,29,36)(H,30,38)(H,34,35)/t16-,17+,18+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 529.55 g/mol, XLogP of -1.93, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58892866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).