acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid

C30H30N6O7S — CID 173190510

IUPACacetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)O.Cc1cn(C(CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1NCc1ccc(-c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C28H26N6O5S.C2H4O2/c1-17-15-34(23(13-24(35)36)32-28(38)39-16-18-7-3-2-4-8-18)27(37)33-25(17)29-14-19-11-12-22(40-19)26-30-20-9-5-6-10-21(20)31-26;1-2(3)4/h2-12,15,23H,13-14,16H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,29,33,37);1H3,(H,3,4)
InChIKeyPJXRBULGCMNXDU-UHFFFAOYSA-N
MW618.67 g/mol
LogP4.76
Rot. Bonds10

About acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid

acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 173190510) has the molecular formula C30H30N6O7S and a molecular weight of 618.67 g/mol. Its IUPAC name is acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Nameacetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID173190510
Molecular FormulaC30H30N6O7S
Molecular Weight618.67 g/mol
Exact Mass618.19
IUPAC Nameacetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)O.Cc1cn(C(CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1NCc1ccc(-c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C28H26N6O5S.C2H4O2/c1-17-15-34(23(13-24(35)36)32-28(38)39-16-18-7-3-2-4-8-18)27(37)33-25(17)29-14-19-11-12-22(40-19)26-30-20-9-5-6-10-21(20)31-26;1-2(3)4/h2-12,15,23H,13-14,16H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,29,33,37);1H3,(H,3,4)
InChIKeyPJXRBULGCMNXDU-UHFFFAOYSA-N
XLogP4.76
TPSA188.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.67
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 171926054
(2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 87907107
(2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate
CID 87907089
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate
CID 3517933
2-(5-methylthiophen-2-yl)-1H-benzimidazole
CID 870214
2-(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)-1H-benzimidazole
CID 169002843
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
5-(2-methylquinolin-4-yl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 113247411
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 173190510) is acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid is CC(=O)O.Cc1cn(C(CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1NCc1ccc(-c2nc3ccccc3[nH]2)s1.
What is the InChIKey of acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PJXRBULGCMNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5S.C2H4O2/c1-17-15-34(23(13-24(35)36)32-28(38)39-16-18-7-3-2-4-8-18)27(37)33-25(17)29-14-19-11-12-22(40-19)26-30-20-9-5-6-10-21(20)31-26;1-2(3)4/h2-12,15,23H,13-14,16H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,29,33,37);1H3,(H,3,4).
What are the key properties of acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 618.67 g/mol, XLogP of 4.76, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 173190510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).