3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C46H70N10O17S — CID 71473562

About 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 71473562) has the molecular formula C46H70N10O17S and a molecular weight of 1067.19 g/mol. Its IUPAC name is 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 71473562
• Molecular Formula: C46H70N10O17S
• Molecular Weight: 1067.19 g/mol
• Exact Mass: 1066.46
• IUPAC Name: 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCOCCOCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C46H70N10O17S/c1-25(2)18-30(52-43(67)38(62)27(47)19-26-8-4-3-5-9-26)44(68)56-14-7-11-34(56)45(69)55-13-6-10-33(55)42(66)49-12-15-72-16-17-73-23-35(57)51-29(21-37(60)61)40(64)50-22-31(41(65)54-32(24-74)46(70)71)53-39(63)28(48)20-36(58)59/h3-5,8-9,25,27-34,38,62,74H,6-7,10-24,47-48H2,1-2H3,(H,49,66)(H,50,64)(H,51,57)(H,52,67)(H,53,63)(H,54,65)(H,58,59)(H,60,61)(H,70,71)/t27-,28?,29+,30+,31?,32?,33+,34+,38+/m1/s1
• InChIKey: KOCVQKDUZPCEJN-YZYBDSOLSA-N
• XLogP: -4.56
• TPSA: 417.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.19
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 71473562) is 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCOCCOCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is KOCVQKDUZPCEJN-YZYBDSOLSA-N. The full InChI is InChI=1S/C46H70N10O17S/c1-25(2)18-30(52-43(67)38(62)27(47)19-26-8-4-3-5-9-26)44(68)56-14-7-11-34(56)45(69)55-13-6-10-33(55)42(66)49-12-15-72-16-17-73-23-35(57)51-29(21-37(60)61)40(64)50-22-31(41(65)54-32(24-74)46(70)71)53-39(63)28(48)20-36(58)59/h3-5,8-9,25,27-34,38,62,74H,6-7,10-24,47-48H2,1-2H3,(H,49,66)(H,50,64)(H,51,57)(H,52,67)(H,53,63)(H,54,65)(H,58,59)(H,60,61)(H,70,71)/t27-,28?,29+,30+,31?,32?,33+,34+,38+/m1/s1.

What are the key properties of 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1067.19 g/mol, XLogP of -4.56, 32 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[3-[[(2S)-2-[[2-[2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71473562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).