3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid

C37H63N10O16PS — CID 90167037

About 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid

3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 90167037) has the molecular formula C37H63N10O16PS and a molecular weight of 967.01 g/mol. Its IUPAC name is 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 90167037
• Molecular Formula: C37H63N10O16PS
• Molecular Weight: 967.01 g/mol
• Exact Mass: 966.39
• IUPAC Name: 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCC(=O)O
• InChI: InChI=1S/C37H63N10O16PS/c1-21(2)15-25(44-37(57)28-5-4-9-47(28)29(49)6-10-60-13-14-61-12-8-41-33(53)24(38)19-65)34(54)43-26(16-23-17-40-20-42-23)35(55)45-27(18-48)36(56)46-31(32(39)52)22(3)63-64(58,59)62-11-7-30(50)51/h17,20-22,24-28,31,48,65H,4-16,18-19,38H2,1-3H3,(H2,39,52)(H,40,42)(H,41,53)(H,43,54)(H,44,57)(H,45,55)(H,46,56)(H,50,51)(H,58,59)/t22-,24+,25+,26+,27+,28+,31+/m1/s1
• InChIKey: XVZRLKKRUWATGD-UGOUZEGXSA-N
• XLogP: -3.80
• TPSA: 395.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.01
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid (CID 90167037) is 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCC(=O)O.

What is the InChIKey of 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XVZRLKKRUWATGD-UGOUZEGXSA-N. The full InChI is InChI=1S/C37H63N10O16PS/c1-21(2)15-25(44-37(57)28-5-4-9-47(28)29(49)6-10-60-13-14-61-12-8-41-33(53)24(38)19-65)34(54)43-26(16-23-17-40-20-42-23)35(55)45-27(18-48)36(56)46-31(32(39)52)22(3)63-64(58,59)62-11-7-30(50)51/h17,20-22,24-28,31,48,65H,4-16,18-19,38H2,1-3H3,(H2,39,52)(H,40,42)(H,41,53)(H,43,54)(H,44,57)(H,45,55)(H,46,56)(H,50,51)(H,58,59)/t22-,24+,25+,26+,27+,28+,31+/m1/s1.

What are the key properties of 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?

3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 967.01 g/mol, XLogP of -3.80, 32 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 90167037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).