[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C51H62N8O8 — CID 87379064

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)N2c2ccc(-c3cccnc3)cc2)cc1)N(C)C(=O)O
InChIInChI=1S/C51H62N8O8/c1-31(2)42(55(5)48(64)65)44(60)57-28-8-25-50(57,46(52)62)37-17-11-34(12-18-37)40-23-24-41(59(40)39-21-15-33(16-22-39)36-10-7-27-54-30-36)35-13-19-38(20-14-35)51(47(53)63)26-9-29-58(51)45(61)43(32(3)4)56(6)49(66)67/h7,10-22,27,30-32,40-43H,8-9,23-26,28-29H2,1-6H3,(H2,52,62)(H2,53,63)(H,64,65)(H,66,67)/t40-,41-,42-,43-,50-,51-/m0/s1
InChIKeyKIVHKLHFJSUOMJ-GOGLAWMASA-N
MW915.11 g/mol
LogP6.71
Rot. Bonds14

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87379064) has the molecular formula C51H62N8O8 and a molecular weight of 915.11 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID87379064
Molecular FormulaC51H62N8O8
Molecular Weight915.11 g/mol
Exact Mass914.47
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)N2c2ccc(-c3cccnc3)cc2)cc1)N(C)C(=O)O
InChIInChI=1S/C51H62N8O8/c1-31(2)42(55(5)48(64)65)44(60)57-28-8-25-50(57,46(52)62)37-17-11-34(12-18-37)40-23-24-41(59(40)39-21-15-33(16-22-39)36-10-7-27-54-30-36)35-13-19-38(20-14-35)51(47(53)63)26-9-29-58(51)45(61)43(32(3)4)56(6)49(66)67/h7,10-22,27,30-32,40-43H,8-9,23-26,28-29H2,1-6H3,(H2,52,62)(H2,53,63)(H,64,65)(H,66,67)/t40-,41-,42-,43-,50-,51-/m0/s1
InChIKeyKIVHKLHFJSUOMJ-GOGLAWMASA-N
XLogP6.71
TPSA224.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87379064) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)N2c2ccc(-c3cccnc3)cc2)cc1)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is KIVHKLHFJSUOMJ-GOGLAWMASA-N. The full InChI is InChI=1S/C51H62N8O8/c1-31(2)42(55(5)48(64)65)44(60)57-28-8-25-50(57,46(52)62)37-17-11-34(12-18-37)40-23-24-41(59(40)39-21-15-33(16-22-39)36-10-7-27-54-30-36)35-13-19-38(20-14-35)51(47(53)63)26-9-29-58(51)45(61)43(32(3)4)56(6)49(66)67/h7,10-22,27,30-32,40-43H,8-9,23-26,28-29H2,1-6H3,(H2,52,62)(H2,53,63)(H,64,65)(H,66,67)/t40-,41-,42-,43-,50-,51-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 915.11 g/mol, XLogP of 6.71, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87379064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).