(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid

C46H49N3O5 — CID 177208083

IUPAC(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
SMILESCc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H49N3O5/c1-31(2)42(49-45(53)54-30-40-38-22-12-10-20-36(38)37-21-11-13-23-39(37)40)43(50)48-41(44(51)52)24-14-15-29-47-46(33-16-6-4-7-17-33,34-18-8-5-9-19-34)35-27-25-32(3)26-28-35/h4-13,16-23,25-28,31,40-42,47H,14-15,24,29-30H2,1-3H3,(H,48,50)(H,49,53)(H,51,52)/t41-,42-/m0/s1
InChIKeyKJJVUJQQBADXJU-COCZKOEFSA-N
MW723.91 g/mol
LogP8.18
Rot. Bonds16

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid (PubChem CID 177208083) has the molecular formula C46H49N3O5 and a molecular weight of 723.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
PubChem CID177208083
Molecular FormulaC46H49N3O5
Molecular Weight723.91 g/mol
Exact Mass723.37
IUPAC Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
SMILESCc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H49N3O5/c1-31(2)42(49-45(53)54-30-40-38-22-12-10-20-36(38)37-21-11-13-23-39(37)40)43(50)48-41(44(51)52)24-14-15-29-47-46(33-16-6-4-7-17-33,34-18-8-5-9-19-34)35-27-25-32(3)26-28-35/h4-13,16-23,25-28,31,40-42,47H,14-15,24,29-30H2,1-3H3,(H,48,50)(H,49,53)(H,51,52)/t41-,42-/m0/s1
InChIKeyKJJVUJQQBADXJU-COCZKOEFSA-N
XLogP8.18
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.91
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate
CID 163342980
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 123134718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid (CID 177208083) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid is Cc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid?
The InChIKey is KJJVUJQQBADXJU-COCZKOEFSA-N. The full InChI is InChI=1S/C46H49N3O5/c1-31(2)42(49-45(53)54-30-40-38-22-12-10-20-36(38)37-21-11-13-23-39(37)40)43(50)48-41(44(51)52)24-14-15-29-47-46(33-16-6-4-7-17-33,34-18-8-5-9-19-34)35-27-25-32(3)26-28-35/h4-13,16-23,25-28,31,40-42,47H,14-15,24,29-30H2,1-3H3,(H,48,50)(H,49,53)(H,51,52)/t41-,42-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid has a molecular weight of 723.91 g/mol, XLogP of 8.18, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid is sourced from PubChem (CID 177208083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).