(4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid

C29H47N5O7 — CID 166631851

IUPAC(4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid
SMILESCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)(C)OCCCC[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O
InChIInChI=1S/C29H47N5O7/c1-5-8-22-27(39)32-21(23(35)17-31-19-12-10-18(2)11-13-19)9-6-7-16-41-29(3,4)25(28(40)33-22)34-26(38)20(30)14-15-24(36)37/h10-13,20-23,25,31,35H,5-9,14-17,30H2,1-4H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t20-,21-,22-,23+,25+/m0/s1
InChIKeyMEGMEUVQMISROQ-FPDJOHNTSA-N
MW577.72 g/mol
LogP1.19
Rot. Bonds11

About (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid (PubChem CID 166631851) has the molecular formula C29H47N5O7 and a molecular weight of 577.72 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid
PubChem CID166631851
Molecular FormulaC29H47N5O7
Molecular Weight577.72 g/mol
Exact Mass577.35
IUPAC Name(4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid
SMILESCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)(C)OCCCC[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O
InChIInChI=1S/C29H47N5O7/c1-5-8-22-27(39)32-21(23(35)17-31-19-12-10-18(2)11-13-19)9-6-7-16-41-29(3,4)25(28(40)33-22)34-26(38)20(30)14-15-24(36)37/h10-13,20-23,25,31,35H,5-9,14-17,30H2,1-4H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t20-,21-,22-,23+,25+/m0/s1
InChIKeyMEGMEUVQMISROQ-FPDJOHNTSA-N
XLogP1.19
TPSA192.11 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 51.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid (CID 166631851) is (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid is CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)(C)OCCCC[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O.
What is the InChIKey of (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
The InChIKey is MEGMEUVQMISROQ-FPDJOHNTSA-N. The full InChI is InChI=1S/C29H47N5O7/c1-5-8-22-27(39)32-21(23(35)17-31-19-12-10-18(2)11-13-19)9-6-7-16-41-29(3,4)25(28(40)33-22)34-26(38)20(30)14-15-24(36)37/h10-13,20-23,25,31,35H,5-9,14-17,30H2,1-4H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t20-,21-,22-,23+,25+/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 577.72 g/mol, XLogP of 1.19, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2,2-dimethyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166631851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).