2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

C26H33N5O7 — CID 58754177

IUPAC2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
SMILESCN1C(=O)[C@H](CC(=O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)OCCN
InChIInChI=1S/C26H33N5O7/c1-31-21(26(37)38-7-6-27)11-17-9-15(3-5-23(17)34)14-2-4-22(33)16(8-14)10-19(29)24(35)30-20(25(31)36)12-18(32)13-28/h2-5,8-9,19-21,33-34H,6-7,10-13,27-29H2,1H3,(H,30,35)/t19-,20-,21-/m0/s1
InChIKeySBYIDBBIXDLHPX-ACRUOGEOSA-N
MW527.58 g/mol
LogP-1.08
Rot. Bonds6

About 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (PubChem CID 58754177) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.

Molecular Properties

Compound Name2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
PubChem CID58754177
Molecular FormulaC26H33N5O7
Molecular Weight527.58 g/mol
Exact Mass527.24
IUPAC Name2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
SMILESCN1C(=O)[C@H](CC(=O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)OCCN
InChIInChI=1S/C26H33N5O7/c1-31-21(26(37)38-7-6-27)11-17-9-15(3-5-23(17)34)14-2-4-22(33)16(8-14)10-19(29)24(35)30-20(25(31)36)12-18(32)13-28/h2-5,8-9,19-21,33-34H,6-7,10-13,27-29H2,1H3,(H,30,35)/t19-,20-,21-/m0/s1
InChIKeySBYIDBBIXDLHPX-ACRUOGEOSA-N
XLogP-1.08
TPSA211.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 5-1.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
The IUPAC name of 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (CID 58754177) is 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.
What is the SMILES notation for 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
The canonical SMILES for 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is CN1C(=O)[C@H](CC(=O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)OCCN.
What is the InChIKey of 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
The InChIKey is SBYIDBBIXDLHPX-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-31-21(26(37)38-7-6-27)11-17-9-15(3-5-23(17)34)14-2-4-22(33)16(8-14)10-19(29)24(35)30-20(25(31)36)12-18(32)13-28/h2-5,8-9,19-21,33-34H,6-7,10-13,27-29H2,1H3,(H,30,35)/t19-,20-,21-/m0/s1.
What are the key properties of 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate has a molecular weight of 527.58 g/mol, XLogP of -1.08, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (8S,11S,14S)-14-amino-11-(3-amino-2-oxopropyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is sourced from PubChem (CID 58754177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).