(2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid

C46H56F2N8O10 — CID 59519876

IUPAC(2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H56F2N8O10/c1-6-12-32(38(57)46(47,48)44(64)52-33(43(62)63)21-28-13-8-7-9-14-28)51-40(59)35-22-31(66-45(65)55-20-17-29-15-10-11-16-30(29)24-55)25-56(35)42(61)37(27(4)5)54-41(60)36(26(2)3)53-39(58)34-23-49-18-19-50-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,51,59)(H,52,64)(H,53,58)(H,54,60)(H,62,63)/t31-,32+,33+,35+,36+,37+/m1/s1
InChIKeyYKGCWYQOAFNUFX-DEFZLIJTSA-N
MW919.00 g/mol
LogP2.84
Rot. Bonds19

About (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid (PubChem CID 59519876) has the molecular formula C46H56F2N8O10 and a molecular weight of 919.00 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid
PubChem CID59519876
Molecular FormulaC46H56F2N8O10
Molecular Weight919.00 g/mol
Exact Mass918.41
IUPAC Name(2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H56F2N8O10/c1-6-12-32(38(57)46(47,48)44(64)52-33(43(62)63)21-28-13-8-7-9-14-28)51-40(59)35-22-31(66-45(65)55-20-17-29-15-10-11-16-30(29)24-55)25-56(35)42(61)37(27(4)5)54-41(60)36(26(2)3)53-39(58)34-23-49-18-19-50-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,51,59)(H,52,64)(H,53,58)(H,54,60)(H,62,63)/t31-,32+,33+,35+,36+,37+/m1/s1
InChIKeyYKGCWYQOAFNUFX-DEFZLIJTSA-N
XLogP2.84
TPSA246.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.00
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid (CID 59519876) is (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid is CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YKGCWYQOAFNUFX-DEFZLIJTSA-N. The full InChI is InChI=1S/C46H56F2N8O10/c1-6-12-32(38(57)46(47,48)44(64)52-33(43(62)63)21-28-13-8-7-9-14-28)51-40(59)35-22-31(66-45(65)55-20-17-29-15-10-11-16-30(29)24-55)25-56(35)42(61)37(27(4)5)54-41(60)36(26(2)3)53-39(58)34-23-49-18-19-50-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,51,59)(H,52,64)(H,53,58)(H,54,60)(H,62,63)/t31-,32+,33+,35+,36+,37+/m1/s1.
What are the key properties of (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 919.00 g/mol, XLogP of 2.84, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59519876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).