(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid

C42H67FN4O8 — CID 158176440

IUPAC(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C42H67FN4O8/c1-12-26(6)37(46(9)40(51)29(24(2)3)20-33(48)36(44-8)25(4)5)34(54-10)21-35(49)47-23-42(17-18-42)22-32(47)38(55-11)27(7)39(50)45-31(41(52)53)19-28-15-13-14-16-30(28)43/h13-16,24-27,29,31-32,34,36-38,44H,12,17-23H2,1-11H3,(H,45,50)(H,52,53)/t26-,27+,29-,31-,32-,34+,36-,37-,38+/m0/s1
InChIKeyKIWXXAZYSOBRRP-UHCIQQSWSA-N
MW775.02 g/mol
LogP4.72
Rot. Bonds22

About (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid

(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 158176440) has the molecular formula C42H67FN4O8 and a molecular weight of 775.02 g/mol. Its IUPAC name is (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
PubChem CID158176440
Molecular FormulaC42H67FN4O8
Molecular Weight775.02 g/mol
Exact Mass774.49
IUPAC Name(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C42H67FN4O8/c1-12-26(6)37(46(9)40(51)29(24(2)3)20-33(48)36(44-8)25(4)5)34(54-10)21-35(49)47-23-42(17-18-42)22-32(47)38(55-11)27(7)39(50)45-31(41(52)53)19-28-15-13-14-16-30(28)43/h13-16,24-27,29,31-32,34,36-38,44H,12,17-23H2,1-11H3,(H,45,50)(H,52,53)/t26-,27+,29-,31-,32-,34+,36-,37-,38+/m0/s1
InChIKeyKIWXXAZYSOBRRP-UHCIQQSWSA-N
XLogP4.72
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.02
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Grassystatin C
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Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe
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Acetyl-Ser-Leu-Asn-Phe[CHOHCH2]Pro-Ile-Val-OMe
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methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 9896967
MMAF-OMe
CID 57587881
N-(3-carboxypropyl)-N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(2S,3E)-1,4-diphenylbut-3-en-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
CID 66547906
(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 90091310
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 102004294
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122531594

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid (CID 158176440) is (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.
What is the InChIKey of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is KIWXXAZYSOBRRP-UHCIQQSWSA-N. The full InChI is InChI=1S/C42H67FN4O8/c1-12-26(6)37(46(9)40(51)29(24(2)3)20-33(48)36(44-8)25(4)5)34(54-10)21-35(49)47-23-42(17-18-42)22-32(47)38(55-11)27(7)39(50)45-31(41(52)53)19-28-15-13-14-16-30(28)43/h13-16,24-27,29,31-32,34,36-38,44H,12,17-23H2,1-11H3,(H,45,50)(H,52,53)/t26-,27+,29-,31-,32-,34+,36-,37-,38+/m0/s1.
What are the key properties of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?
(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 775.02 g/mol, XLogP of 4.72, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 158176440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).