(3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid

C64H73N3O18 — CID 159117262

IUPAC(3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)OC1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)NC1
InChIInChI=1S/C34H39NO10.C30H34N2O8/c1-21(2)26(17-32(40)44-18-24-12-8-5-9-13-24)33(41)35-22(3)28(36)15-25(16-31(38)39)29(37)19-43-30-20-45-34(42)27(30)14-23-10-6-4-7-11-23;1-19(2)28(32-30(38)40-17-21-11-7-4-8-12-21)24(33)14-22(15-27(35)36)25(34)18-39-26-16-31-29(37)23(26)13-20-9-5-3-6-10-20/h4-13,21-22,25-26H,14-20H2,1-3H3,(H,35,41)(H,38,39);3-12,19,22,28H,13-18H2,1-2H3,(H,31,37)(H,32,38)(H,35,36)/t22-,25-,26-;22-,28-/m00/s1
InChIKeyKFFYQRXQHKHFLB-SLLIBAGBSA-N
MW1172.29 g/mol
LogP6.79
Rot. Bonds33

About (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid

(3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid (PubChem CID 159117262) has the molecular formula C64H73N3O18 and a molecular weight of 1172.29 g/mol. Its IUPAC name is (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name(3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid
PubChem CID159117262
Molecular FormulaC64H73N3O18
Molecular Weight1172.29 g/mol
Exact Mass1171.49
IUPAC Name(3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)OC1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)NC1
InChIInChI=1S/C34H39NO10.C30H34N2O8/c1-21(2)26(17-32(40)44-18-24-12-8-5-9-13-24)33(41)35-22(3)28(36)15-25(16-31(38)39)29(37)19-43-30-20-45-34(42)27(30)14-23-10-6-4-7-11-23;1-19(2)28(32-30(38)40-17-21-11-7-4-8-12-21)24(33)14-22(15-27(35)36)25(34)18-39-26-16-31-29(37)23(26)13-20-9-5-3-6-10-20/h4-13,21-22,25-26H,14-20H2,1-3H3,(H,35,41)(H,38,39);3-12,19,22,28H,13-18H2,1-2H3,(H,31,37)(H,32,38)(H,35,36)/t22-,25-,26-;22-,28-/m00/s1
InChIKeyKFFYQRXQHKHFLB-SLLIBAGBSA-N
XLogP6.79
TPSA310.47 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.29
LogP ≤ 56.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 59879206
benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate
CID 162089482
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
CID 167569974
benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
CID 167587922
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl 3-[[1-(7,8-dioxo-5,6,9,10-tetrahydro-4H-oxadiazolo[5,4-d]azonin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate
CID 148828974
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
benzyl N-[1-[(4,5-dioxo-3,11,12-triazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730404

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid?
The IUPAC name of (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid (CID 159117262) is (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid.
What is the SMILES notation for (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid?
The canonical SMILES for (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid is CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)OC1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)NC1.
What is the InChIKey of (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid?
The InChIKey is KFFYQRXQHKHFLB-SLLIBAGBSA-N. The full InChI is InChI=1S/C34H39NO10.C30H34N2O8/c1-21(2)26(17-32(40)44-18-24-12-8-5-9-13-24)33(41)35-22(3)28(36)15-25(16-31(38)39)29(37)19-43-30-20-45-34(42)27(30)14-23-10-6-4-7-11-23;1-19(2)28(32-30(38)40-17-21-11-7-4-8-12-21)24(33)14-22(15-27(35)36)25(34)18-39-26-16-31-29(37)23(26)13-20-9-5-3-6-10-20/h4-13,21-22,25-26H,14-20H2,1-3H3,(H,35,41)(H,38,39);3-12,19,22,28H,13-18H2,1-2H3,(H,31,37)(H,32,38)(H,35,36)/t22-,25-,26-;22-,28-/m00/s1.
What are the key properties of (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid?
(3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid has a molecular weight of 1172.29 g/mol, XLogP of 6.79, 33 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid is sourced from PubChem (CID 159117262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).