(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide

C24H43N7O6 — CID 178178330

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide (PubChem CID 178178330) has the molecular formula C24H43N7O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide
• PubChem CID: 178178330
• Molecular Formula: C24H43N7O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C24H43N7O6/c1-13(2)10-15(25)22(35)30-17(11-14(3)4)24(37)29-16(7-8-19(26)32)23(36)28-12-20(33)31-9-5-6-18(31)21(27)34/h13-18H,5-12,25H2,1-4H3,(H2,26,32)(H2,27,34)(H,28,36)(H,29,37)(H,30,35)/t15-,16-,17-,18-/m0/s1
• InChIKey: NSCPFJDJUVCSGS-XSLAGTTESA-N
• XLogP: -1.77
• TPSA: 219.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide (CID 178178330) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide is CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

The InChIKey is NSCPFJDJUVCSGS-XSLAGTTESA-N. The full InChI is InChI=1S/C24H43N7O6/c1-13(2)10-15(25)22(35)30-17(11-14(3)4)24(37)29-16(7-8-19(26)32)23(36)28-12-20(33)31-9-5-6-18(31)21(27)34/h13-18H,5-12,25H2,1-4H3,(H2,26,32)(H2,27,34)(H,28,36)(H,29,37)(H,30,35)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide has a molecular weight of 525.65 g/mol, XLogP of -1.77, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide is sourced from PubChem (CID 178178330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).