(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C50H81N9O12 — CID 175730938

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175730938) has the molecular formula C50H81N9O12 and a molecular weight of 1000.25 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175730938
• Molecular Formula: C50H81N9O12
• Molecular Weight: 1000.25 g/mol
• Exact Mass: 999.60
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C50H81N9O12/c1-10-28(6)38(47(67)53-35(50(70)71)25-32-18-14-13-15-19-32)54-43(63)34(24-27(4)5)52-46(66)39(29(7)11-2)55-44(64)36-20-17-23-59(36)49(69)41(31(9)61)57-45(65)37-21-16-22-58(37)48(68)40(30(8)12-3)56-42(62)33(51)26-60/h13-15,18-19,27-31,33-41,60-61H,10-12,16-17,20-26,51H2,1-9H3,(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H,70,71)/t28-,29-,30-,31+,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: LCSMJTNDKODCHI-SUFMXVACSA-N
• XLogP: 0.09
• TPSA: 319.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.25
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 175730938) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LCSMJTNDKODCHI-SUFMXVACSA-N. The full InChI is InChI=1S/C50H81N9O12/c1-10-28(6)38(47(67)53-35(50(70)71)25-32-18-14-13-15-19-32)54-43(63)34(24-27(4)5)52-46(66)39(29(7)11-2)55-44(64)36-20-17-23-59(36)49(69)41(31(9)61)57-45(65)37-21-16-22-58(37)48(68)40(30(8)12-3)56-42(62)33(51)26-60/h13-15,18-19,27-31,33-41,60-61H,10-12,16-17,20-26,51H2,1-9H3,(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H,70,71)/t28-,29-,30-,31+,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1000.25 g/mol, XLogP of 0.09, 27 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175730938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).