(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride

C34H48ClN5O7 — CID 67873777

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride (PubChem CID 67873777) has the molecular formula C34H48ClN5O7 and a molecular weight of 674.24 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride
• PubChem CID: 67873777
• Molecular Formula: C34H48ClN5O7
• Molecular Weight: 674.24 g/mol
• Exact Mass: 673.32
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(CN)c1)C(=O)N[C@@H](CC(C)C)C(=O)O.Cl
• InChI: InChI=1S/C34H47N5O7.ClH/c1-5-21(4)29(32(43)37-27(34(45)46)16-20(2)3)38-30(41)26(18-22-11-13-25(40)14-12-22)36-31(42)28-10-7-15-39(28)33(44)24-9-6-8-23(17-24)19-35;/h6,8-9,11-14,17,20-21,26-29,40H,5,7,10,15-16,18-19,35H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)(H,45,46);1H/t21-,26-,27-,28-,29-;/m0./s1
• InChIKey: CVPHZTLQOFRQBT-JRNSRYIISA-N
• XLogP: 2.75
• TPSA: 191.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.24
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride (CID 67873777) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(CN)c1)C(=O)N[C@@H](CC(C)C)C(=O)O.Cl.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride?

The InChIKey is CVPHZTLQOFRQBT-JRNSRYIISA-N. The full InChI is InChI=1S/C34H47N5O7.ClH/c1-5-21(4)29(32(43)37-27(34(45)46)16-20(2)3)38-30(41)26(18-22-11-13-25(40)14-12-22)36-31(42)28-10-7-15-39(28)33(44)24-9-6-8-23(17-24)19-35;/h6,8-9,11-14,17,20-21,26-29,40H,5,7,10,15-16,18-19,35H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)(H,45,46);1H/t21-,26-,27-,28-,29-;/m0./s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride has a molecular weight of 674.24 g/mol, XLogP of 2.75, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 67873777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).