(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C25H35N7O7 — CID 10280651

About (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10280651) has the molecular formula C25H35N7O7 and a molecular weight of 545.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10280651
• Molecular Formula: C25H35N7O7
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)CN)C(=O)NCC(=O)N1CC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C25H35N7O7/c1-14(29-20(34)12-26)23(37)28-13-21(35)31-10-8-19(31)25(39)32-9-2-3-18(32)24(38)30-17(22(27)36)11-15-4-6-16(33)7-5-15/h4-7,14,17-19,33H,2-3,8-13,26H2,1H3,(H2,27,36)(H,28,37)(H,29,34)(H,30,38)/t14-,17-,18-,19-/m0/s1
• InChIKey: LULVYAJALRXDKU-QZHFEQFPSA-N
• XLogP: -2.92
• TPSA: 217.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 10280651) is (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)CN)C(=O)NCC(=O)N1CC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is LULVYAJALRXDKU-QZHFEQFPSA-N. The full InChI is InChI=1S/C25H35N7O7/c1-14(29-20(34)12-26)23(37)28-13-21(35)31-10-8-19(31)25(39)32-9-2-3-18(32)24(38)30-17(22(27)36)11-15-4-6-16(33)7-5-15/h4-7,14,17-19,33H,2-3,8-13,26H2,1H3,(H2,27,36)(H,28,37)(H,29,34)(H,30,38)/t14-,17-,18-,19-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 545.60 g/mol, XLogP of -2.92, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10280651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).