CID 57342970

C49H49N4O8Se — CID 57342970

IUPAC—
SMILESCC(C)[C@H](/N=C(\[Se])[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C49H49N4O8Se/c1-32(2)45(48(57)60-30-35-20-10-5-11-21-35)53-47(62)42(27-44(55)59-29-34-18-8-4-9-19-34)51-43(54)28-50-46(56)41(26-33-16-6-3-7-17-33)52-49(58)61-31-40-38-24-14-12-22-36(38)37-23-13-15-25-39(37)40/h3-25,32,40-42,45H,26-31H2,1-2H3,(H,50,56)(H,51,54)(H,52,58)/b53-47-/t41-,42-,45-/m0/s1
InChIKeyZJSZTCKORKDZMN-NCRQZYSBSA-N
MW900.91 g/mol
LogP6.21
Rot. Bonds19

About CID 57342970

CID 57342970 (PubChem CID 57342970) has the molecular formula C49H49N4O8Se and a molecular weight of 900.91 g/mol.

Molecular Properties

Compound NameCID 57342970
PubChem CID57342970
Molecular FormulaC49H49N4O8Se
Molecular Weight900.91 g/mol
Exact Mass901.27
IUPAC Name—
SMILESCC(C)[C@H](/N=C(\[Se])[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C49H49N4O8Se/c1-32(2)45(48(57)60-30-35-20-10-5-11-21-35)53-47(62)42(27-44(55)59-29-34-18-8-4-9-19-34)51-43(54)28-50-46(56)41(26-33-16-6-3-7-17-33)52-49(58)61-31-40-38-24-14-12-22-36(38)37-23-13-15-25-39(37)40/h3-25,32,40-42,45H,26-31H2,1-2H3,(H,50,56)(H,51,54)(H,52,58)/b53-47-/t41-,42-,45-/m0/s1
InChIKeyZJSZTCKORKDZMN-NCRQZYSBSA-N
XLogP6.21
TPSA161.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.91
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 11094236
tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126571893
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 156808012
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate
CID 164795128
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219

Frequently Asked Questions

What is the IUPAC name of CID 57342970?
The IUPAC name of CID 57342970 (CID 57342970) is not available.
What is the SMILES notation for CID 57342970?
The canonical SMILES for CID 57342970 is CC(C)[C@H](/N=C(\[Se])[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of CID 57342970?
The InChIKey is ZJSZTCKORKDZMN-NCRQZYSBSA-N. The full InChI is InChI=1S/C49H49N4O8Se/c1-32(2)45(48(57)60-30-35-20-10-5-11-21-35)53-47(62)42(27-44(55)59-29-34-18-8-4-9-19-34)51-43(54)28-50-46(56)41(26-33-16-6-3-7-17-33)52-49(58)61-31-40-38-24-14-12-22-36(38)37-23-13-15-25-39(37)40/h3-25,32,40-42,45H,26-31H2,1-2H3,(H,50,56)(H,51,54)(H,52,58)/b53-47-/t41-,42-,45-/m0/s1.
What are the key properties of CID 57342970?
CID 57342970 has a molecular weight of 900.91 g/mol, XLogP of 6.21, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57342970 is sourced from PubChem (CID 57342970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).