2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid

C44H48N8O11 — CID 146209787

IUPAC2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1ccccc1C(=O)O)C(=O)Nc1cccn(CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(N)=O)c1=O
InChIInChI=1S/C44H48N8O11/c1-63-37(54)19-7-6-15-31(47-39(56)28-12-2-3-13-29(28)44(61)62)40(57)48-32-16-8-20-50(42(32)59)25-36(53)51-21-10-18-35(51)41(58)49-33(43(60)52-22-9-17-34(52)38(45)55)23-26-24-46-30-14-5-4-11-27(26)30/h2-5,7-8,11-14,16,19-20,24,31,33-35,46H,6,9-10,15,17-18,21-23,25H2,1H3,(H2,45,55)(H,47,56)(H,48,57)(H,49,58)(H,61,62)/b19-7+/t31-,33-,34-,35-/m0/s1
InChIKeyOGAQXOMPKQAESK-DTKOYFFQSA-N
MW864.91 g/mol
LogP1.47
Rot. Bonds17

About 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid

2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid (PubChem CID 146209787) has the molecular formula C44H48N8O11 and a molecular weight of 864.91 g/mol. Its IUPAC name is 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid
PubChem CID146209787
Molecular FormulaC44H48N8O11
Molecular Weight864.91 g/mol
Exact Mass864.34
IUPAC Name2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1ccccc1C(=O)O)C(=O)Nc1cccn(CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(N)=O)c1=O
InChIInChI=1S/C44H48N8O11/c1-63-37(54)19-7-6-15-31(47-39(56)28-12-2-3-13-29(28)44(61)62)40(57)48-32-16-8-20-50(42(32)59)25-36(53)51-21-10-18-35(51)41(58)49-33(43(60)52-22-9-17-34(52)38(45)55)23-26-24-46-30-14-5-4-11-27(26)30/h2-5,7-8,11-14,16,19-20,24,31,33-35,46H,6,9-10,15,17-18,21-23,25H2,1H3,(H2,45,55)(H,47,56)(H,48,57)(H,49,58)(H,61,62)/b19-7+/t31-,33-,34-,35-/m0/s1
InChIKeyOGAQXOMPKQAESK-DTKOYFFQSA-N
XLogP1.47
TPSA272.40 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.91
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid (CID 146209787) is 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid is COC(=O)/C=C/CC[C@H](NC(=O)c1ccccc1C(=O)O)C(=O)Nc1cccn(CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(N)=O)c1=O.
What is the InChIKey of 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid?
The InChIKey is OGAQXOMPKQAESK-DTKOYFFQSA-N. The full InChI is InChI=1S/C44H48N8O11/c1-63-37(54)19-7-6-15-31(47-39(56)28-12-2-3-13-29(28)44(61)62)40(57)48-32-16-8-20-50(42(32)59)25-36(53)51-21-10-18-35(51)41(58)49-33(43(60)52-22-9-17-34(52)38(45)55)23-26-24-46-30-14-5-4-11-27(26)30/h2-5,7-8,11-14,16,19-20,24,31,33-35,46H,6,9-10,15,17-18,21-23,25H2,1H3,(H2,45,55)(H,47,56)(H,48,57)(H,49,58)(H,61,62)/b19-7+/t31-,33-,34-,35-/m0/s1.
What are the key properties of 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid?
2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid has a molecular weight of 864.91 g/mol, XLogP of 1.47, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,2S)-1-[[1-[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 146209787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).