(3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C31H45N7O12 — CID 10305601

About (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 10305601) has the molecular formula C31H45N7O12 and a molecular weight of 707.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 10305601
• Molecular Formula: C31H45N7O12
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.31
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C31H45N7O12/c1-15(34-27(46)19(32)12-18-8-5-4-6-9-18)26(45)36-24(16(2)39)30(49)37-25(17(3)40)31(50)38-11-7-10-21(38)29(48)35-20(13-22(41)42)28(47)33-14-23(43)44/h4-6,8-9,15-17,19-21,24-25,39-40H,7,10-14,32H2,1-3H3,(H,33,47)(H,34,46)(H,35,48)(H,36,45)(H,37,49)(H,41,42)(H,43,44)/t15-,16+,17+,19-,20-,21-,24-,25-/m0/s1
• InChIKey: XDWMMKMVKNYCAW-LJQWVVNCSA-N
• XLogP: -4.06
• TPSA: 306.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 10305601) is (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is XDWMMKMVKNYCAW-LJQWVVNCSA-N. The full InChI is InChI=1S/C31H45N7O12/c1-15(34-27(46)19(32)12-18-8-5-4-6-9-18)26(45)36-24(16(2)39)30(49)37-25(17(3)40)31(50)38-11-7-10-21(38)29(48)35-20(13-22(41)42)28(47)33-14-23(43)44/h4-6,8-9,15-17,19-21,24-25,39-40H,7,10-14,32H2,1-3H3,(H,33,47)(H,34,46)(H,35,48)(H,36,45)(H,37,49)(H,41,42)(H,43,44)/t15-,16+,17+,19-,20-,21-,24-,25-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 707.74 g/mol, XLogP of -4.06, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10305601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).