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

C29H30N4O3 — CID 86610143

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cccc2[nH]ccc12
InChIInChI=1S/C29H30N4O3/c30-16-6-5-12-27(28(34)32-26-14-7-13-25-23(26)15-17-31-25)33-29(35)36-18-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-4,7-11,13-15,17,24,27,31H,5-6,12,16,18,30H2,(H,32,34)(H,33,35)/t27-/m0/s1
InChIKeyOVOUYMCUSFGWQR-MHZLTWQESA-N
MW482.58 g/mol
LogP5.14
Rot. Bonds9

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

9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 86610143) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate
PubChem CID86610143
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cccc2[nH]ccc12
InChIInChI=1S/C29H30N4O3/c30-16-6-5-12-27(28(34)32-26-14-7-13-25-23(26)15-17-31-25)33-29(35)36-18-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-4,7-11,13-15,17,24,27,31H,5-6,12,16,18,30H2,(H,32,34)(H,33,35)/t27-/m0/s1
InChIKeyOVOUYMCUSFGWQR-MHZLTWQESA-N
XLogP5.14
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
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-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175944184
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
[(6S)-10-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxodecan-4-yl] formate
CID 173235018
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2S)-6-amino-2-[deuterio(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 175950732
dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate
CID 157155298
9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate
CID 175775850

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate (CID 86610143) is 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cccc2[nH]ccc12.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is OVOUYMCUSFGWQR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N4O3/c30-16-6-5-12-27(28(34)32-26-14-7-13-25-23(26)15-17-31-25)33-29(35)36-18-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-4,7-11,13-15,17,24,27,31H,5-6,12,16,18,30H2,(H,32,34)(H,33,35)/t27-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 86610143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).