(4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid

C33H51N9O15 — CID 166736977

About (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid

(4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 166736977) has the molecular formula C33H51N9O15 and a molecular weight of 813.82 g/mol. Its IUPAC name is (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
• PubChem CID: 166736977
• Molecular Formula: C33H51N9O15
• Molecular Weight: 813.82 g/mol
• Exact Mass: 813.35
• IUPAC Name: (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
• SMILES: CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CNC(=O)[C@H](CN)N1C(=O)C=CC1=O)NC(=O)[C@H](CCC(=O)O)NC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H51N9O15/c1-33(2,3)41-18(7-12-26(49)50)29(53)39-19(14-37-31(55)21(13-34)42-22(43)8-9-23(42)44)30(54)38-17(6-11-25(47)48)27(51)36-15-20(32(56)57)40-28(52)16(35-4)5-10-24(45)46/h8-9,16-21,35,41H,5-7,10-15,34H2,1-4H3,(H,36,51)(H,37,55)(H,38,54)(H,39,53)(H,40,52)(H,45,46)(H,47,48)(H,49,50)(H,56,57)/t16-,17-,18-,19-,20-,21-/m0/s1
• InChIKey: PBOUSJKVTPPNHL-PXQJOHHUSA-N
• XLogP: -5.05
• TPSA: 382.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.82
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid (CID 166736977) is (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid is CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CNC(=O)[C@H](CN)N1C(=O)C=CC1=O)NC(=O)[C@H](CCC(=O)O)NC(C)(C)C)C(=O)O.

What is the InChIKey of (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

The InChIKey is PBOUSJKVTPPNHL-PXQJOHHUSA-N. The full InChI is InChI=1S/C33H51N9O15/c1-33(2,3)41-18(7-12-26(49)50)29(53)39-19(14-37-31(55)21(13-34)42-22(43)8-9-23(42)44)30(54)38-17(6-11-25(47)48)27(51)36-15-20(32(56)57)40-28(52)16(35-4)5-10-24(45)46/h8-9,16-21,35,41H,5-7,10-15,34H2,1-4H3,(H,36,51)(H,37,55)(H,38,54)(H,39,53)(H,40,52)(H,45,46)(H,47,48)(H,49,50)(H,56,57)/t16-,17-,18-,19-,20-,21-/m0/s1.

What are the key properties of (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

(4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 813.82 g/mol, XLogP of -5.05, 26 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 166736977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).