2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C76H117N17O19 — CID 131709996

About 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 131709996) has the molecular formula C76H117N17O19 and a molecular weight of 1572.87 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• PubChem CID: 131709996
• Molecular Formula: C76H117N17O19
• Molecular Weight: 1572.87 g/mol
• Exact Mass: 1571.87
• IUPAC Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C76H117N17O19/c1-15-42(2)59(69(105)82-40-58(96)97)90-62(98)43(3)84-70(106)60(44(4)110-74(6,7)8)91-65(101)51(31-32-56(78)94)86-68(104)55-30-24-34-93(55)72(108)54(36-47-27-20-17-21-28-47)89-71(107)61(45(5)111-75(9,10)11)92-67(103)53(37-48-39-80-41-83-48)88-66(102)52(35-46-25-18-16-19-26-46)87-64(100)50(85-63(99)49(77)38-57(79)95)29-22-23-33-81-73(109)112-76(12,13)14/h16-21,25-28,39,41-45,49-55,59-61H,15,22-24,29-38,40,77H2,1-14H3,(H2,78,94)(H2,79,95)(H,80,83)(H,81,109)(H,82,105)(H,84,106)(H,85,99)(H,86,104)(H,87,100)(H,88,102)(H,89,107)(H,90,98)(H,91,101)(H,92,103)(H,96,97)/t42-,43-,44+,45+,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-/m0/s1
• InChIKey: CXJAYEQQLLLTAR-PUPMJANSSA-N
• XLogP: -0.37
• TPSA: 546.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.87
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 131709996) is 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The InChIKey is CXJAYEQQLLLTAR-PUPMJANSSA-N. The full InChI is InChI=1S/C76H117N17O19/c1-15-42(2)59(69(105)82-40-58(96)97)90-62(98)43(3)84-70(106)60(44(4)110-74(6,7)8)91-65(101)51(31-32-56(78)94)86-68(104)55-30-24-34-93(55)72(108)54(36-47-27-20-17-21-28-47)89-71(107)61(45(5)111-75(9,10)11)92-67(103)53(37-48-39-80-41-83-48)88-66(102)52(35-46-25-18-16-19-26-46)87-64(100)50(85-63(99)49(77)38-57(79)95)29-22-23-33-81-73(109)112-76(12,13)14/h16-21,25-28,39,41-45,49-55,59-61H,15,22-24,29-38,40,77H2,1-14H3,(H2,78,94)(H2,79,95)(H,80,83)(H,81,109)(H,82,105)(H,84,106)(H,85,99)(H,86,104)(H,87,100)(H,88,102)(H,89,107)(H,90,98)(H,91,101)(H,92,103)(H,96,97)/t42-,43-,44+,45+,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-/m0/s1.

What are the key properties of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 1572.87 g/mol, XLogP of -0.37, 44 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 131709996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).