9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate

C28H32N4O3 — CID 86610151

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C28H32N4O3/c29-16-6-5-11-26(27(33)31-20-14-12-19(17-30)13-15-20)32-28(34)35-18-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,12-15,25-26H,5-6,11,16-18,29-30H2,(H,31,33)(H,32,34)/t26-/m0/s1
InChIKeyYMQCLMLXPJBAQS-SANMLTNESA-N
MW472.59 g/mol
LogP4.12
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate (PubChem CID 86610151) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
PubChem CID86610151
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C28H32N4O3/c29-16-6-5-11-26(27(33)31-20-14-12-19(17-30)13-15-20)32-28(34)35-18-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,12-15,25-26H,5-6,11,16-18,29-30H2,(H,31,33)(H,32,34)/t26-/m0/s1
InChIKeyYMQCLMLXPJBAQS-SANMLTNESA-N
XLogP4.12
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.12
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 N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate
CID 86610143
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 112758122
9H-fluoren-9-ylmethyl N-[5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 172882951

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate (CID 86610151) is 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CN)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate?
The InChIKey is YMQCLMLXPJBAQS-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O3/c29-16-6-5-11-26(27(33)31-20-14-12-19(17-30)13-15-20)32-28(34)35-18-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,12-15,25-26H,5-6,11,16-18,29-30H2,(H,31,33)(H,32,34)/t26-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 4.12, 10 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-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 86610151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).