(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C50H75N17O12S — CID 10192044

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10192044) has the molecular formula C50H75N17O12S and a molecular weight of 1138.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10192044
• Molecular Formula: C50H75N17O12S
• Molecular Weight: 1138.32 g/mol
• Exact Mass: 1137.55
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C50H75N17O12S/c51-20-5-13-34(62-43(71)35(14-7-22-60-50(55)56)64-46(74)39-15-8-26-67(39)47(75)33(52)12-6-21-59-49(53)54)42(70)63-36(44(72)66-38(29-68)45(73)65-37(48(76)77)27-30-9-2-1-3-10-30)17-18-41(69)58-24-25-61-80(78,79)40-16-4-11-31-28-57-23-19-32(31)40/h1-4,9-11,16,19,23,28,33-39,61,68H,5-8,12-15,17-18,20-22,24-27,29,51-52H2,(H,58,69)(H,62,71)(H,63,70)(H,64,74)(H,65,73)(H,66,72)(H,76,77)(H4,53,54,59)(H4,55,56,60)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
• InChIKey: BIOVHMICXZXZBT-ZTYVOHGWSA-N
• XLogP: -4.68
• TPSA: 492.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.32
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 10192044) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is BIOVHMICXZXZBT-ZTYVOHGWSA-N. The full InChI is InChI=1S/C50H75N17O12S/c51-20-5-13-34(62-43(71)35(14-7-22-60-50(55)56)64-46(74)39-15-8-26-67(39)47(75)33(52)12-6-21-59-49(53)54)42(70)63-36(44(72)66-38(29-68)45(73)65-37(48(76)77)27-30-9-2-1-3-10-30)17-18-41(69)58-24-25-61-80(78,79)40-16-4-11-31-28-57-23-19-32(31)40/h1-4,9-11,16,19,23,28,33-39,61,68H,5-8,12-15,17-18,20-22,24-27,29,51-52H2,(H,58,69)(H,62,71)(H,63,70)(H,64,74)(H,65,73)(H,66,72)(H,76,77)(H4,53,54,59)(H4,55,56,60)/t33-,34-,35-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1138.32 g/mol, XLogP of -4.68, 34 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10192044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).