(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C33H54N10O11 — CID 175679042

About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 175679042) has the molecular formula C33H54N10O11 and a molecular weight of 766.85 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 175679042
• Molecular Formula: C33H54N10O11
• Molecular Weight: 766.85 g/mol
• Exact Mass: 766.40
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C33H54N10O11/c1-16(34)31(52)41-11-5-8-21(41)28(49)36-14-24(46)39-20(15-44)27(48)40-25(19(4)45)30(51)38-18(3)32(53)43-13-7-10-23(43)33(54)42-12-6-9-22(42)29(50)37-17(2)26(35)47/h16-23,25,44-45H,5-15,34H2,1-4H3,(H2,35,47)(H,36,49)(H,37,50)(H,38,51)(H,39,46)(H,40,48)/t16-,17-,18-,19+,20-,21-,22-,23-,25-/m0/s1
• InChIKey: ZGRSRPGQJBBSCZ-UVTTWCAASA-N
• XLogP: -5.74
• TPSA: 316.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.85
LogP ≤ 5	-5.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 175679042) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is ZGRSRPGQJBBSCZ-UVTTWCAASA-N. The full InChI is InChI=1S/C33H54N10O11/c1-16(34)31(52)41-11-5-8-21(41)28(49)36-14-24(46)39-20(15-44)27(48)40-25(19(4)45)30(51)38-18(3)32(53)43-13-7-10-23(43)33(54)42-12-6-9-22(42)29(50)37-17(2)26(35)47/h16-23,25,44-45H,5-15,34H2,1-4H3,(H2,35,47)(H,36,49)(H,37,50)(H,38,51)(H,39,46)(H,40,48)/t16-,17-,18-,19+,20-,21-,22-,23-,25-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 766.85 g/mol, XLogP of -5.74, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175679042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).