(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C51H77N11O13 — CID 14420855

About (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 14420855) has the molecular formula C51H77N11O13 and a molecular weight of 1052.24 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 14420855
• Molecular Formula: C51H77N11O13
• Molecular Weight: 1052.24 g/mol
• Exact Mass: 1051.57
• IUPAC Name: (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C51H77N11O13/c1-5-30(4)42(50(73)61-24-10-16-37(61)49(72)62-25-11-17-38(62)51(74)75)56-45(68)34-13-7-22-59(34)47(70)35-14-8-20-57(35)41(65)28-53-44(67)33-12-6-21-58(33)48(71)36-15-9-23-60(36)46(69)32(26-29(2)3)55-40(64)27-52-43(66)31-18-19-39(63)54-31/h29-38,42H,5-28H2,1-4H3,(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,56,68)(H,74,75)/t30?,31-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1
• InChIKey: QWJCUHXRTRCBDI-JGIXZICISA-N
• XLogP: -1.41
• TPSA: 304.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.24
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 14420855) is (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QWJCUHXRTRCBDI-JGIXZICISA-N. The full InChI is InChI=1S/C51H77N11O13/c1-5-30(4)42(50(73)61-24-10-16-37(61)49(72)62-25-11-17-38(62)51(74)75)56-45(68)34-13-7-22-59(34)47(70)35-14-8-20-57(35)41(65)28-53-44(67)33-12-6-21-58(33)48(71)36-15-9-23-60(36)46(69)32(26-29(2)3)55-40(64)27-52-43(66)31-18-19-39(63)54-31/h29-38,42H,5-28H2,1-4H3,(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,56,68)(H,74,75)/t30?,31-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1052.24 g/mol, XLogP of -1.41, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14420855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).