(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C40H57N7O8 — CID 5496900

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 5496900) has the molecular formula C40H57N7O8 and a molecular weight of 763.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 5496900
• Molecular Formula: C40H57N7O8
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.43
• IUPAC Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N1CCC[C@H]1C=O
• InChI: InChI=1S/C40H57N7O8/c1-7-24(4)34(40(55)47-19-11-14-29(47)22-48)46-38(53)32(21-28-15-17-30(49)18-16-28)44-37(52)31(20-27-12-9-8-10-13-27)43-36(51)26(6)42-39(54)33(23(2)3)45-35(50)25(5)41/h8-10,12-13,15-18,22-26,29,31-34,49H,7,11,14,19-21,41H2,1-6H3,(H,42,54)(H,43,51)(H,44,52)(H,45,50)(H,46,53)/t24-,25-,26-,29-,31-,32-,33-,34-/m0/s1
• InChIKey: HFBNKSSSFGEHBE-UNUJJYAOSA-N
• XLogP: 0.86
• TPSA: 229.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 5496900) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N1CCC[C@H]1C=O.

What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is HFBNKSSSFGEHBE-UNUJJYAOSA-N. The full InChI is InChI=1S/C40H57N7O8/c1-7-24(4)34(40(55)47-19-11-14-29(47)22-48)46-38(53)32(21-28-15-17-30(49)18-16-28)44-37(52)31(20-27-12-9-8-10-13-27)43-36(51)26(6)42-39(54)33(23(2)3)45-35(50)25(5)41/h8-10,12-13,15-18,22-26,29,31-34,49H,7,11,14,19-21,41H2,1-6H3,(H,42,54)(H,43,51)(H,44,52)(H,45,50)(H,46,53)/t24-,25-,26-,29-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 763.94 g/mol, XLogP of 0.86, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 5496900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).