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

C28H45N5O7 — CID 166635551

IUPAC(4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-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@@H](C)OCCCC[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O
InChIInChI=1S/C28H45N5O7/c1-4-7-22-27(38)31-21(23(34)16-30-19-11-9-17(2)10-12-19)8-5-6-15-40-18(3)25(28(39)32-22)33-26(37)20(29)13-14-24(35)36/h9-12,18,20-23,25,30,34H,4-8,13-16,29H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t18-,20+,21+,22+,23-,25+/m1/s1
InChIKeyRCIZIOOIAYAYAT-KSZOWJIZSA-N
MW563.70 g/mol
LogP0.80
Rot. Bonds11

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

(4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid (PubChem CID 166635551) has the molecular formula C28H45N5O7 and a molecular weight of 563.70 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid
PubChem CID166635551
Molecular FormulaC28H45N5O7
Molecular Weight563.70 g/mol
Exact Mass563.33
IUPAC Name(4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-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@@H](C)OCCCC[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O
InChIInChI=1S/C28H45N5O7/c1-4-7-22-27(38)31-21(23(34)16-30-19-11-9-17(2)10-12-19)8-5-6-15-40-18(3)25(28(39)32-22)33-26(37)20(29)13-14-24(35)36/h9-12,18,20-23,25,30,34H,4-8,13-16,29H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t18-,20+,21+,22+,23-,25+/m1/s1
InChIKeyRCIZIOOIAYAYAT-KSZOWJIZSA-N
XLogP0.80
TPSA192.11 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-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-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid (CID 166635551) is (4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-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-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-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@@H](C)OCCCC[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O.
What is the InChIKey of (4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
The InChIKey is RCIZIOOIAYAYAT-KSZOWJIZSA-N. The full InChI is InChI=1S/C28H45N5O7/c1-4-7-22-27(38)31-21(23(34)16-30-19-11-9-17(2)10-12-19)8-5-6-15-40-18(3)25(28(39)32-22)33-26(37)20(29)13-14-24(35)36/h9-12,18,20-23,25,30,34H,4-8,13-16,29H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t18-,20+,21+,22+,23-,25+/m1/s1.
What are the key properties of (4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 563.70 g/mol, XLogP of 0.80, 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-[[(2R,3S,6S,9S)-9-[(1R)-1-hydroxy-2-(4-methylanilino)ethyl]-2-methyl-4,7-dioxo-6-propyl-1-oxa-5,8-diazacyclotridec-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166635551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).