(2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid

C42H44N6O10 — CID 153331977

About (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid

(2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid (PubChem CID 153331977) has the molecular formula C42H44N6O10 and a molecular weight of 792.85 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
• PubChem CID: 153331977
• Molecular Formula: C42H44N6O10
• Molecular Weight: 792.85 g/mol
• Exact Mass: 792.31
• IUPAC Name: (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
• SMILES: Cc1c(NC(=O)c2cc(C3CC3)c(CN[C@@H](CC(=O)O)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN[C@@H](CC(=O)O)C(=O)O)cn2)c1C
• InChI: InChI=1S/C42H44N6O10/c1-21-27(5-3-7-31(21)47-39(53)33-13-29(23-9-10-23)25(17-43-33)19-45-35(41(55)56)15-37(49)50)28-6-4-8-32(22(28)2)48-40(54)34-14-30(24-11-12-24)26(18-44-34)20-46-36(42(57)58)16-38(51)52/h3-8,13-14,17-18,23-24,35-36,45-46H,9-12,15-16,19-20H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)(H,55,56)(H,57,58)/t35-,36-/m0/s1
• InChIKey: ZJOCWHSMDUWJHI-ZPGRZCPFSA-N
• XLogP: 5.05
• TPSA: 257.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.85
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid?

The IUPAC name of (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid (CID 153331977) is (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CN[C@@H](CC(=O)O)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN[C@@H](CC(=O)O)C(=O)O)cn2)c1C.

What is the InChIKey of (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid?

The InChIKey is ZJOCWHSMDUWJHI-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H44N6O10/c1-21-27(5-3-7-31(21)47-39(53)33-13-29(23-9-10-23)25(17-43-33)19-45-35(41(55)56)15-37(49)50)28-6-4-8-32(22(28)2)48-40(54)34-14-30(24-11-12-24)26(18-44-34)20-46-36(42(57)58)16-38(51)52/h3-8,13-14,17-18,23-24,35-36,45-46H,9-12,15-16,19-20H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)(H,55,56)(H,57,58)/t35-,36-/m0/s1.

What are the key properties of (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid?

(2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid has a molecular weight of 792.85 g/mol, XLogP of 5.05, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid is sourced from PubChem (CID 153331977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).