ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C35H37N3O8 — CID 46830803

IUPACethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C35H37N3O8/c1-4-46-29(39)18-36-35(44)32(41)28(20-45-19-22-11-6-5-7-12-22)38-34(43)27(17-21(2)3)37-33(42)26-16-10-15-24-23-13-8-9-14-25(23)31(40)30(24)26/h5-16,21,27-28H,4,17-20H2,1-3H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1
InChIKeyXXJWPPGCVHHBKE-NSOVKSMOSA-N
MW627.69 g/mol
LogP2.99
Rot. Bonds15

About ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46830803) has the molecular formula C35H37N3O8 and a molecular weight of 627.69 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46830803
Molecular FormulaC35H37N3O8
Molecular Weight627.69 g/mol
Exact Mass627.26
IUPAC Nameethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C35H37N3O8/c1-4-46-29(39)18-36-35(44)32(41)28(20-45-19-22-11-6-5-7-12-22)38-34(43)27(17-21(2)3)37-33(42)26-16-10-15-24-23-13-8-9-14-25(23)31(40)30(24)26/h5-16,21,27-28H,4,17-20H2,1-3H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1
InChIKeyXXJWPPGCVHHBKE-NSOVKSMOSA-N
XLogP2.99
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.69
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46830803) is ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is XXJWPPGCVHHBKE-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H37N3O8/c1-4-46-29(39)18-36-35(44)32(41)28(20-45-19-22-11-6-5-7-12-22)38-34(43)27(17-21(2)3)37-33(42)26-16-10-15-24-23-13-8-9-14-25(23)31(40)30(24)26/h5-16,21,27-28H,4,17-20H2,1-3H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 627.69 g/mol, XLogP of 2.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-[[(2S)-4-methyl-2-[(9-oxofluorene-1-carbonyl)amino]pentanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46830803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).