1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid

C30H53N5O5 — CID 59721808

About 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid

1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid (PubChem CID 59721808) has the molecular formula C30H53N5O5 and a molecular weight of 563.78 g/mol. Its IUPAC name is 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
• PubChem CID: 59721808
• Molecular Formula: C30H53N5O5
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.40
• IUPAC Name: 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
• SMILES: CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCCCC1C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C
• InChI: InChI=1S/C30H53N5O5/c1-20(2)24(19-34-17-12-15-22(34)27(37)35-18-11-9-14-23(35)29(39)40)33(7)28(38)25(30(3,4)5)31-26(36)21-13-8-10-16-32(21)6/h20-25H,8-19H2,1-7H3,(H,31,36)(H,39,40)/t21-,22+,23?,24-,25-/m1/s1
• InChIKey: UZTDINHYGBYORT-VOWYGXHKSA-N
• XLogP: 2.41
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid (CID 59721808) is 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid is CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCCCC1C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.

What is the InChIKey of 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid?

The InChIKey is UZTDINHYGBYORT-VOWYGXHKSA-N. The full InChI is InChI=1S/C30H53N5O5/c1-20(2)24(19-34-17-12-15-22(34)27(37)35-18-11-9-14-23(35)29(39)40)33(7)28(38)25(30(3,4)5)31-26(36)21-13-8-10-16-32(21)6/h20-25H,8-19H2,1-7H3,(H,31,36)(H,39,40)/t21-,22+,23?,24-,25-/m1/s1.

What are the key properties of 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid?

1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 563.78 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 59721808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).