(2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C48H75N15O11 — CID 11679654

About (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 11679654) has the molecular formula C48H75N15O11 and a molecular weight of 1038.22 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 11679654
• Molecular Formula: C48H75N15O11
• Molecular Weight: 1038.22 g/mol
• Exact Mass: 1037.58
• IUPAC Name: (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)CCCCC1)C(=O)O
• InChI: InChI=1S/C48H75N15O11/c49-30(14-7-21-54-46(50)51)41(69)63-25-11-18-36(63)43(71)62-24-9-16-34(62)39(67)56-27-37(65)57-32(26-29-12-3-1-4-13-29)38(66)58-33(28-64)42(70)61-23-10-17-35(61)40(68)60-48(19-5-2-6-20-48)45(74)59-31(44(72)73)15-8-22-55-47(52)53/h1,3-4,12-13,30-36,64H,2,5-11,14-28,49H2,(H,56,67)(H,57,65)(H,58,66)(H,59,74)(H,60,68)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: MQKHWYHOELPVFK-QJCLFNHPSA-N
• XLogP: -3.90
• TPSA: 418.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.22
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 11679654) is (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)CCCCC1)C(=O)O.

What is the InChIKey of (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is MQKHWYHOELPVFK-QJCLFNHPSA-N. The full InChI is InChI=1S/C48H75N15O11/c49-30(14-7-21-54-46(50)51)41(69)63-25-11-18-36(63)43(71)62-24-9-16-34(62)39(67)56-27-37(65)57-32(26-29-12-3-1-4-13-29)38(66)58-33(28-64)42(70)61-23-10-17-35(61)40(68)60-48(19-5-2-6-20-48)45(74)59-31(44(72)73)15-8-22-55-47(52)53/h1,3-4,12-13,30-36,64H,2,5-11,14-28,49H2,(H,56,67)(H,57,65)(H,58,66)(H,59,74)(H,60,68)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1038.22 g/mol, XLogP of -3.90, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 11679654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).