2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid

C43H62N4O12 — CID 157260359

IUPAC2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C43H62N4O12/c1-8-14-26(37(52)32(48)19-20-34(50)45-30(38(44)53)23-35(51)59-43(5,6)7)21-33(49)31-22-27(58-42(2,3)4)24-47(31)40(55)36(25-15-10-9-11-16-25)46-39(54)28-17-12-13-18-29(28)41(56)57/h12-13,17-18,25-27,30-31,36H,8-11,14-16,19-24H2,1-7H3,(H2,44,53)(H,45,50)(H,46,54)(H,56,57)/t26?,27-,30-,31+,36+/m1/s1
InChIKeyAXJNTCXVTJSQLP-RNFWQICTSA-N
MW826.98 g/mol
LogP3.84
Rot. Bonds20

About 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid

2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 157260359) has the molecular formula C43H62N4O12 and a molecular weight of 826.98 g/mol. Its IUPAC name is 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
PubChem CID157260359
Molecular FormulaC43H62N4O12
Molecular Weight826.98 g/mol
Exact Mass826.44
IUPAC Name2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C43H62N4O12/c1-8-14-26(37(52)32(48)19-20-34(50)45-30(38(44)53)23-35(51)59-43(5,6)7)21-33(49)31-22-27(58-42(2,3)4)24-47(31)40(55)36(25-15-10-9-11-16-25)46-39(54)28-17-12-13-18-29(28)41(56)57/h12-13,17-18,25-27,30-31,36H,8-11,14-16,19-24H2,1-7H3,(H2,44,53)(H,45,50)(H,46,54)(H,56,57)/t26?,27-,30-,31+,36+/m1/s1
InChIKeyAXJNTCXVTJSQLP-RNFWQICTSA-N
XLogP3.84
TPSA245.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid (CID 157260359) is 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid is CCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?
The InChIKey is AXJNTCXVTJSQLP-RNFWQICTSA-N. The full InChI is InChI=1S/C43H62N4O12/c1-8-14-26(37(52)32(48)19-20-34(50)45-30(38(44)53)23-35(51)59-43(5,6)7)21-33(49)31-22-27(58-42(2,3)4)24-47(31)40(55)36(25-15-10-9-11-16-25)46-39(54)28-17-12-13-18-29(28)41(56)57/h12-13,17-18,25-27,30-31,36H,8-11,14-16,19-24H2,1-7H3,(H2,44,53)(H,45,50)(H,46,54)(H,56,57)/t26?,27-,30-,31+,36+/m1/s1.
What are the key properties of 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?
2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 826.98 g/mol, XLogP of 3.84, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 157260359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).