9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate

C29H38N4O4 — CID 151945723

IUPAC9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate
SMILESCC(C)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H38N4O4/c1-19(2)32-28(35)26(33-27(34)25-15-9-17-30-25)14-7-8-16-31-29(36)37-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,19,24-26,30H,7-9,14-18H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)/t25-,26-/m0/s1
InChIKeyTVPFAYXBZLTTKO-UIOOFZCWSA-N
MW506.65 g/mol
LogP3.46
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate

9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate (PubChem CID 151945723) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate
PubChem CID151945723
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate
SMILESCC(C)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H38N4O4/c1-19(2)32-28(35)26(33-27(34)25-15-9-17-30-25)14-7-8-16-31-29(36)37-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,19,24-26,30H,7-9,14-18H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)/t25-,26-/m0/s1
InChIKeyTVPFAYXBZLTTKO-UIOOFZCWSA-N
XLogP3.46
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
9H-fluoren-9-ylmethyl N-[1-[[1-[[6-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]amino]-6-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71312617
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate
CID 20735801
methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate
CID 91379059
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
4-[[1-(ethylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 166964497

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate (CID 151945723) is 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate is CC(C)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate?
The InChIKey is TVPFAYXBZLTTKO-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-19(2)32-28(35)26(33-27(34)25-15-9-17-30-25)14-7-8-16-31-29(36)37-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,19,24-26,30H,7-9,14-18H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)/t25-,26-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate?
9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 151945723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).