9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate

C37H44N5O7P — CID 91359256

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@H](CC1CC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1
InChIInChI=1S/C37H44N5O7P/c1-2-10-29(33(44)36(47)38-20-31(43)41-32(35(46)42-50)23-11-4-3-5-12-23)39-34(45)30(19-22-17-18-22)40-37(48)49-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h3-9,11-16,22,28-30,32-33,44H,2,10,17-21,50H2,1H3,(H,38,47)(H,39,45)(H,40,48)(H,41,43)(H,42,46)/t29?,30-,32-,33?/m0/s1
InChIKeyWZPWSOHRHBTLML-CJQPKUPLSA-N
MW701.76 g/mol
LogP3.22
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 91359256) has the molecular formula C37H44N5O7P and a molecular weight of 701.76 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID91359256
Molecular FormulaC37H44N5O7P
Molecular Weight701.76 g/mol
Exact Mass701.30
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@H](CC1CC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1
InChIInChI=1S/C37H44N5O7P/c1-2-10-29(33(44)36(47)38-20-31(43)41-32(35(46)42-50)23-11-4-3-5-12-23)39-34(45)30(19-22-17-18-22)40-37(48)49-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h3-9,11-16,22,28-30,32-33,44H,2,10,17-21,50H2,1H3,(H,38,47)(H,39,45)(H,40,48)(H,41,43)(H,42,46)/t29?,30-,32-,33?/m0/s1
InChIKeyWZPWSOHRHBTLML-CJQPKUPLSA-N
XLogP3.22
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.76
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 58785940
[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
CID 68554414
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
4-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylic acid
CID 170161592
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417926
9H-fluoren-9-ylmethyl N-[5-(methylamino)-1-oxo-1-[(2-oxo-1-phenylpropyl)amino]pentan-2-yl]carbamate
CID 58413675
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
cyclopentyl (2R)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122539263
N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 167254880

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 91359256) is 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate is CCCC(NC(=O)[C@H](CC1CC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WZPWSOHRHBTLML-CJQPKUPLSA-N. The full InChI is InChI=1S/C37H44N5O7P/c1-2-10-29(33(44)36(47)38-20-31(43)41-32(35(46)42-50)23-11-4-3-5-12-23)39-34(45)30(19-22-17-18-22)40-37(48)49-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h3-9,11-16,22,28-30,32-33,44H,2,10,17-21,50H2,1H3,(H,38,47)(H,39,45)(H,40,48)(H,41,43)(H,42,46)/t29?,30-,32-,33?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 701.76 g/mol, XLogP of 3.22, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91359256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).