(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C47H77N15O16 — CID 10312946

About (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10312946) has the molecular formula C47H77N15O16 and a molecular weight of 1108.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10312946
• Molecular Formula: C47H77N15O16
• Molecular Weight: 1108.22 g/mol
• Exact Mass: 1107.57
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C47H77N15O16/c1-22(36(67)57-29(21-63)39(70)59-35(25(4)65)42(73)56-28(20-33(48)66)38(69)55-27(46(77)78)11-6-16-52-47(49)50)53-40(71)30-12-7-17-60(30)44(75)32-14-9-19-62(32)45(76)31-13-8-18-61(31)43(74)23(2)54-41(72)34(24(3)64)58-37(68)26-10-5-15-51-26/h22-32,34-35,51,63-65H,5-21H2,1-4H3,(H2,48,66)(H,53,71)(H,54,72)(H,55,69)(H,56,73)(H,57,67)(H,58,68)(H,59,70)(H,77,78)(H4,49,50,52)/t22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1
• InChIKey: CYCXQQJICHQXCX-XNSTWIQXSA-N
• XLogP: -8.09
• TPSA: 482.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.22
LogP ≤ 5	-8.09
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10312946) is (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is CYCXQQJICHQXCX-XNSTWIQXSA-N. The full InChI is InChI=1S/C47H77N15O16/c1-22(36(67)57-29(21-63)39(70)59-35(25(4)65)42(73)56-28(20-33(48)66)38(69)55-27(46(77)78)11-6-16-52-47(49)50)53-40(71)30-12-7-17-60(30)44(75)32-14-9-19-62(32)45(76)31-13-8-18-61(31)43(74)23(2)54-41(72)34(24(3)64)58-37(68)26-10-5-15-51-26/h22-32,34-35,51,63-65H,5-21H2,1-4H3,(H2,48,66)(H,53,71)(H,54,72)(H,55,69)(H,56,73)(H,57,67)(H,58,68)(H,59,70)(H,77,78)(H4,49,50,52)/t22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1108.22 g/mol, XLogP of -8.09, 27 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10312946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).