ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate

C30H41N3O6 — CID 90663213

IUPACethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H41N3O6/c1-7-23(26(34)30(38)39-8-2)31-28(36)25(16-19(5)6)33-29(37)24(15-18(3)4)32-27(35)22-14-13-20-11-9-10-12-21(20)17-22/h9-14,17-19,23-25H,7-8,15-16H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t23-,24-,25-/m0/s1
InChIKeyHUCFYUDEZMWIKG-SDHOMARFSA-N
MW539.67 g/mol
LogP3.54
Rot. Bonds14

About ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate

ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate (PubChem CID 90663213) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate
PubChem CID90663213
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Nameethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H41N3O6/c1-7-23(26(34)30(38)39-8-2)31-28(36)25(16-19(5)6)33-29(37)24(15-18(3)4)32-27(35)22-14-13-20-11-9-10-12-21(20)17-22/h9-14,17-19,23-25H,7-8,15-16H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t23-,24-,25-/m0/s1
InChIKeyHUCFYUDEZMWIKG-SDHOMARFSA-N
XLogP3.54
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
The IUPAC name of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate (CID 90663213) is ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate.
What is the SMILES notation for ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
The canonical SMILES for ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate is CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
The InChIKey is HUCFYUDEZMWIKG-SDHOMARFSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-7-23(26(34)30(38)39-8-2)31-28(36)25(16-19(5)6)33-29(37)24(15-18(3)4)32-27(35)22-14-13-20-11-9-10-12-21(20)17-22/h9-14,17-19,23-25H,7-8,15-16H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t23-,24-,25-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate has a molecular weight of 539.67 g/mol, XLogP of 3.54, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate is sourced from PubChem (CID 90663213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).