(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide

C30H29N5O3 — CID 57225844

IUPAC(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide
SMILESNC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H29N5O3/c31-29(37)26(15-20-17-32-18-33-20)35-30(38)27(14-19-8-2-1-3-9-19)34-28(36)16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,17-18,25-27H,14-16H2,(H2,31,37)(H,32,33)(H,34,36)(H,35,38)/t26?,27-/m0/s1
InChIKeyODAHRVQGSFYPRU-GEVKEYJPSA-N
MW507.59 g/mol
LogP2.85
Rot. Bonds10

About (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 57225844) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID57225844
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide
SMILESNC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H29N5O3/c31-29(37)26(15-20-17-32-18-33-20)35-30(38)27(14-19-8-2-1-3-9-19)34-28(36)16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,17-18,25-27H,14-16H2,(H2,31,37)(H,32,33)(H,34,36)(H,35,38)/t26?,27-/m0/s1
InChIKeyODAHRVQGSFYPRU-GEVKEYJPSA-N
XLogP2.85
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid
CID 67934444
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22214750
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18490021
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18486603
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 129136747
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18490019
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495693
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 23277320
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 11433956
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide (CID 57225844) is (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide is NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is ODAHRVQGSFYPRU-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H29N5O3/c31-29(37)26(15-20-17-32-18-33-20)35-30(38)27(14-19-8-2-1-3-9-19)34-28(36)16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,17-18,25-27H,14-16H2,(H2,31,37)(H,32,33)(H,34,36)(H,35,38)/t26?,27-/m0/s1.
What are the key properties of (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 507.59 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 57225844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).