3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C46H76N10O14 — CID 22731639

About 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 22731639) has the molecular formula C46H76N10O14 and a molecular weight of 993.17 g/mol. Its IUPAC name is 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 22731639
• Molecular Formula: C46H76N10O14
• Molecular Weight: 993.17 g/mol
• Exact Mass: 992.55
• IUPAC Name: 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C46H76N10O14/c1-8-25(6)36(53-38(61)27-12-9-17-48-27)43(66)52-30(21-24(4)5)44(67)55-18-10-13-32(55)41(64)49-28(15-16-34(47)58)39(62)51-31(22-35(59)60)45(68)56-19-11-14-33(56)42(65)50-29(20-23(2)3)40(63)54-37(26(7)57)46(69)70/h23-33,36-37,48,57H,8-22H2,1-7H3,(H2,47,58)(H,49,64)(H,50,65)(H,51,62)(H,52,66)(H,53,61)(H,54,63)(H,59,60)(H,69,70)
• InChIKey: QPWRCMGCWVSJDV-UHFFFAOYSA-N
• XLogP: -2.03
• TPSA: 365.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.17
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 22731639) is 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CCC(C)C(NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is QPWRCMGCWVSJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N10O14/c1-8-25(6)36(53-38(61)27-12-9-17-48-27)43(66)52-30(21-24(4)5)44(67)55-18-10-13-32(55)41(64)49-28(15-16-34(47)58)39(62)51-31(22-35(59)60)45(68)56-19-11-14-33(56)42(65)50-29(20-23(2)3)40(63)54-37(26(7)57)46(69)70/h23-33,36-37,48,57H,8-22H2,1-7H3,(H2,47,58)(H,49,64)(H,50,65)(H,51,62)(H,52,66)(H,53,61)(H,54,63)(H,59,60)(H,69,70).

What are the key properties of 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 993.17 g/mol, XLogP of -2.03, 27 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 22731639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).