(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

C44H60N7O11- — CID 146026602

About (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (PubChem CID 146026602) has the molecular formula C44H60N7O11- and a molecular weight of 863.00 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
• PubChem CID: 146026602
• Molecular Formula: C44H60N7O11-
• Molecular Weight: 863.00 g/mol
• Exact Mass: 862.44
• IUPAC Name: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)[O-]
• InChI: InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)/p-1/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1
• InChIKey: ADBHAJDGVKLXHK-LMXUZNBISA-M
• XLogP: -2.31
• TPSA: 285.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.00
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

The IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (CID 146026602) is (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.

What is the SMILES notation for (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

The canonical SMILES for (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)[O-].

What is the InChIKey of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

The InChIKey is ADBHAJDGVKLXHK-LMXUZNBISA-M. The full InChI is InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)/p-1/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate has a molecular weight of 863.00 g/mol, XLogP of -2.31, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 146026602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).