2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

C43H45N7O11 — CID 101011939

IUPAC2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCOc1ccc(C(O[C@@H]2C[C@@H](C(=O)NCCN(CC(=O)O)C(=O)Cn3cc(C)c(=O)[nH]c3=O)N(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H45N7O11/c1-27-21-48(41(58)45-38(27)55)24-35(51)47(26-37(53)54)19-18-44-40(57)34-20-33(23-50(34)36(52)25-49-22-28(2)39(56)46-42(49)59)61-43(29-10-6-4-7-11-29,30-12-8-5-9-13-30)31-14-16-32(60-3)17-15-31/h4-17,21-22,33-34H,18-20,23-26H2,1-3H3,(H,44,57)(H,53,54)(H,45,55,58)(H,46,56,59)/t33-,34+/m1/s1
InChIKeyRKVGYKCXSOSKEL-NOCHOARKSA-N
MW835.87 g/mol
LogP0.72
Rot. Bonds16

About 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 101011939) has the molecular formula C43H45N7O11 and a molecular weight of 835.87 g/mol. Its IUPAC name is 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
PubChem CID101011939
Molecular FormulaC43H45N7O11
Molecular Weight835.87 g/mol
Exact Mass835.32
IUPAC Name2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCOc1ccc(C(O[C@@H]2C[C@@H](C(=O)NCCN(CC(=O)O)C(=O)Cn3cc(C)c(=O)[nH]c3=O)N(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H45N7O11/c1-27-21-48(41(58)45-38(27)55)24-35(51)47(26-37(53)54)19-18-44-40(57)34-20-33(23-50(34)36(52)25-49-22-28(2)39(56)46-42(49)59)61-43(29-10-6-4-7-11-29,30-12-8-5-9-13-30)31-14-16-32(60-3)17-15-31/h4-17,21-22,33-34H,18-20,23-26H2,1-3H3,(H,44,57)(H,53,54)(H,45,55,58)(H,46,56,59)/t33-,34+/m1/s1
InChIKeyRKVGYKCXSOSKEL-NOCHOARKSA-N
XLogP0.72
TPSA235.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.87
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid with MolForge

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Related Compounds

methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
2-[2-acetamidoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid;ethane
CID 143450884
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
CID 10940516
1-[[(2S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10554855
1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 50989243
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 15403823
2-[2-[[(2R)-6-amino-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]hexanoyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 102407666
1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10745415
2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 71722646
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136674942
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 101011939) is 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is COc1ccc(C(O[C@@H]2C[C@@H](C(=O)NCCN(CC(=O)O)C(=O)Cn3cc(C)c(=O)[nH]c3=O)N(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The InChIKey is RKVGYKCXSOSKEL-NOCHOARKSA-N. The full InChI is InChI=1S/C43H45N7O11/c1-27-21-48(41(58)45-38(27)55)24-35(51)47(26-37(53)54)19-18-44-40(57)34-20-33(23-50(34)36(52)25-49-22-28(2)39(56)46-42(49)59)61-43(29-10-6-4-7-11-29,30-12-8-5-9-13-30)31-14-16-32(60-3)17-15-31/h4-17,21-22,33-34H,18-20,23-26H2,1-3H3,(H,44,57)(H,53,54)(H,45,55,58)(H,46,56,59)/t33-,34+/m1/s1.
What are the key properties of 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 835.87 g/mol, XLogP of 0.72, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 101011939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).