(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C44H48N6O6 — CID 155384985

IUPAC(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN3CC[C@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CC[C@H](C(=O)O)C3)cn2)c1C
InChIInChI=1S/C44H48N6O6/c1-25-33(5-3-7-37(25)47-41(51)39-17-35(27-9-10-27)31(19-45-39)23-49-15-13-29(21-49)43(53)54)34-6-4-8-38(26(34)2)48-42(52)40-18-36(28-11-12-28)32(20-46-40)24-50-16-14-30(22-50)44(55)56/h3-8,17-20,27-30H,9-16,21-24H2,1-2H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t29-,30-/m0/s1
InChIKeyLGJDDJWAFGOGBY-KYJUHHDHSA-N
MW756.90 g/mol
LogP6.83
Rot. Bonds13

About (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155384985) has the molecular formula C44H48N6O6 and a molecular weight of 756.90 g/mol. Its IUPAC name is (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155384985
Molecular FormulaC44H48N6O6
Molecular Weight756.90 g/mol
Exact Mass756.36
IUPAC Name(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN3CC[C@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CC[C@H](C(=O)O)C3)cn2)c1C
InChIInChI=1S/C44H48N6O6/c1-25-33(5-3-7-37(25)47-41(51)39-17-35(27-9-10-27)31(19-45-39)23-49-15-13-29(21-49)43(53)54)34-6-4-8-38(26(34)2)48-42(52)40-18-36(28-11-12-28)32(20-46-40)24-50-16-14-30(22-50)44(55)56/h3-8,17-20,27-30H,9-16,21-24H2,1-2H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t29-,30-/m0/s1
InChIKeyLGJDDJWAFGOGBY-KYJUHHDHSA-N
XLogP6.83
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.90
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 155384985) is (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CN3CC[C@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CC[C@H](C(=O)O)C3)cn2)c1C.
What is the InChIKey of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LGJDDJWAFGOGBY-KYJUHHDHSA-N. The full InChI is InChI=1S/C44H48N6O6/c1-25-33(5-3-7-37(25)47-41(51)39-17-35(27-9-10-27)31(19-45-39)23-49-15-13-29(21-49)43(53)54)34-6-4-8-38(26(34)2)48-42(52)40-18-36(28-11-12-28)32(20-46-40)24-50-16-14-30(22-50)44(55)56/h3-8,17-20,27-30H,9-16,21-24H2,1-2H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t29-,30-/m0/s1.
What are the key properties of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 756.90 g/mol, XLogP of 6.83, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155384985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).