(3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid

C40H48F2N4O9 — CID 169167740

IUPAC(3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1ccc2c(c1F)CCN(C(=O)[C@@H](CCC(=O)C1(NC(=O)[C@H]3Nc4ccc(F)cc4C3(C)C)CC1CCC(=O)O)C(C)C)C2C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C40H48F2N4O9/c1-20(2)25(38(55)46-15-14-26-27(9-6-21(3)33(26)42)34(46)36(53)43-24(19-47)17-32(51)52)10-12-30(48)40(18-22(40)7-13-31(49)50)45-37(54)35-39(4,5)28-16-23(41)8-11-29(28)44-35/h6,8-9,11,16,19-20,22,24-25,34-35,44H,7,10,12-15,17-18H2,1-5H3,(H,43,53)(H,45,54)(H,49,50)(H,51,52)/t22?,24-,25-,34?,35+,40?/m0/s1
InChIKeyPMVZPOIQPZXPCT-VBYIOKOYSA-N
MW766.84 g/mol
LogP3.99
Rot. Bonds16

About (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 169167740) has the molecular formula C40H48F2N4O9 and a molecular weight of 766.84 g/mol. Its IUPAC name is (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID169167740
Molecular FormulaC40H48F2N4O9
Molecular Weight766.84 g/mol
Exact Mass766.34
IUPAC Name(3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1ccc2c(c1F)CCN(C(=O)[C@@H](CCC(=O)C1(NC(=O)[C@H]3Nc4ccc(F)cc4C3(C)C)CC1CCC(=O)O)C(C)C)C2C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C40H48F2N4O9/c1-20(2)25(38(55)46-15-14-26-27(9-6-21(3)33(26)42)34(46)36(53)43-24(19-47)17-32(51)52)10-12-30(48)40(18-22(40)7-13-31(49)50)45-37(54)35-39(4,5)28-16-23(41)8-11-29(28)44-35/h6,8-9,11,16,19-20,22,24-25,34-35,44H,7,10,12-15,17-18H2,1-5H3,(H,43,53)(H,45,54)(H,49,50)(H,51,52)/t22?,24-,25-,34?,35+,40?/m0/s1
InChIKeyPMVZPOIQPZXPCT-VBYIOKOYSA-N
XLogP3.99
TPSA199.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.84
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid (CID 169167740) is (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid is Cc1ccc2c(c1F)CCN(C(=O)[C@@H](CCC(=O)C1(NC(=O)[C@H]3Nc4ccc(F)cc4C3(C)C)CC1CCC(=O)O)C(C)C)C2C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is PMVZPOIQPZXPCT-VBYIOKOYSA-N. The full InChI is InChI=1S/C40H48F2N4O9/c1-20(2)25(38(55)46-15-14-26-27(9-6-21(3)33(26)42)34(46)36(53)43-24(19-47)17-32(51)52)10-12-30(48)40(18-22(40)7-13-31(49)50)45-37(54)35-39(4,5)28-16-23(41)8-11-29(28)44-35/h6,8-9,11,16,19-20,22,24-25,34-35,44H,7,10,12-15,17-18H2,1-5H3,(H,43,53)(H,45,54)(H,49,50)(H,51,52)/t22?,24-,25-,34?,35+,40?/m0/s1.
What are the key properties of (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 766.84 g/mol, XLogP of 3.99, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(2S)-5-[2-(2-carboxyethyl)-1-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]cyclopropyl]-5-oxo-2-propan-2-ylpentanoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 169167740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).