(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid

C42H36N4O6 — CID 101196623

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid
SMILESCOc1ccc(C(Nc2ccn(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H36N4O6/c1-51-31-22-20-30(21-23-31)42(28-12-4-2-5-13-28,29-14-6-3-7-15-29)45-38-24-25-46(40(49)44-38)26-37(39(47)48)43-41(50)52-27-36-34-18-10-8-16-32(34)33-17-9-11-19-35(33)36/h2-25,36-37H,26-27H2,1H3,(H,43,50)(H,47,48)(H,44,45,49)/t37-/m1/s1
InChIKeyDVOZSNOOISZLRJ-DIPNUNPCSA-N
MW692.77 g/mol
LogP6.65
Rot. Bonds12

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid (PubChem CID 101196623) has the molecular formula C42H36N4O6 and a molecular weight of 692.77 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid
PubChem CID101196623
Molecular FormulaC42H36N4O6
Molecular Weight692.77 g/mol
Exact Mass692.26
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid
SMILESCOc1ccc(C(Nc2ccn(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H36N4O6/c1-51-31-22-20-30(21-23-31)42(28-12-4-2-5-13-28,29-14-6-3-7-15-29)45-38-24-25-46(40(49)44-38)26-37(39(47)48)43-41(50)52-27-36-34-18-10-8-16-32(34)33-17-9-11-19-35(33)36/h2-25,36-37H,26-27H2,1H3,(H,43,50)(H,47,48)(H,44,45,49)/t37-/m1/s1
InChIKeyDVOZSNOOISZLRJ-DIPNUNPCSA-N
XLogP6.65
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 166550126
9H-fluoren-9-ylmethyl N-(1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 21338103
3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165497144
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165479487
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 123134718
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid (CID 101196623) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid is COc1ccc(C(Nc2ccn(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid?
The InChIKey is DVOZSNOOISZLRJ-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H36N4O6/c1-51-31-22-20-30(21-23-31)42(28-12-4-2-5-13-28,29-14-6-3-7-15-29)45-38-24-25-46(40(49)44-38)26-37(39(47)48)43-41(50)52-27-36-34-18-10-8-16-32(34)33-17-9-11-19-35(33)36/h2-25,36-37H,26-27H2,1H3,(H,43,50)(H,47,48)(H,44,45,49)/t37-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid has a molecular weight of 692.77 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 101196623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).