9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate

C42H50IN3O5 — CID 171576112

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=CCCN(C(=O)[C@H](CC=C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(I)cc1)C(=O)N(C)CC(=O)CC(C)(C)C
InChIInChI=1S/C42H50IN3O5/c1-8-10-24-46(38(25-29-20-22-30(43)23-21-29)39(48)44(6)27-31(47)26-42(3,4)5)40(49)37(15-9-2)45(7)41(50)51-28-36-34-18-13-11-16-32(34)33-17-12-14-19-35(33)36/h8-9,11-14,16-23,36-38H,1-2,10,15,24-28H2,3-7H3/t37-,38-/m0/s1
InChIKeyGIYAPDBYNBFHOP-UWXQCODUSA-N
MW803.78 g/mol
LogP7.90
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate (PubChem CID 171576112) has the molecular formula C42H50IN3O5 and a molecular weight of 803.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate
PubChem CID171576112
Molecular FormulaC42H50IN3O5
Molecular Weight803.78 g/mol
Exact Mass803.28
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=CCCN(C(=O)[C@H](CC=C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(I)cc1)C(=O)N(C)CC(=O)CC(C)(C)C
InChIInChI=1S/C42H50IN3O5/c1-8-10-24-46(38(25-29-20-22-30(43)23-21-29)39(48)44(6)27-31(47)26-42(3,4)5)40(49)37(15-9-2)45(7)41(50)51-28-36-34-18-13-11-16-32(34)33-17-12-14-19-35(33)36/h8-9,11-14,16-23,36-38H,1-2,10,15,24-28H2,3-7H3/t37-,38-/m0/s1
InChIKeyGIYAPDBYNBFHOP-UWXQCODUSA-N
XLogP7.90
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.78
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2S)-2-[but-3-enyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 101472073
1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
CID 169230600
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
CID 177277346
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
CID 177277736
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid
CID 155695385
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate (CID 171576112) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate is C=CCCN(C(=O)[C@H](CC=C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(I)cc1)C(=O)N(C)CC(=O)CC(C)(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is GIYAPDBYNBFHOP-UWXQCODUSA-N. The full InChI is InChI=1S/C42H50IN3O5/c1-8-10-24-46(38(25-29-20-22-30(43)23-21-29)39(48)44(6)27-31(47)26-42(3,4)5)40(49)37(15-9-2)45(7)41(50)51-28-36-34-18-13-11-16-32(34)33-17-12-14-19-35(33)36/h8-9,11-14,16-23,36-38H,1-2,10,15,24-28H2,3-7H3/t37-,38-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 803.78 g/mol, XLogP of 7.90, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[but-3-enyl-[(2S)-1-[(4,4-dimethyl-2-oxopentyl)-methylamino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171576112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).