(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide

C84H122N28O15S2 — CID 159261782

About (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide

(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide (PubChem CID 159261782) has the molecular formula C84H122N28O15S2 and a molecular weight of 1828.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide
• PubChem CID: 159261782
• Molecular Formula: C84H122N28O15S2
• Molecular Weight: 1828.21 g/mol
• Exact Mass: 1826.91
• IUPAC Name: (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide
• SMILES: NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1C(C(NCCNS(=O)(=O)c2cccc3cnccc23)N[C@@H](CO)C(=O)N[C@@H](C=O)Cc2ccccc2)C(=O)[C@@H]1CCCN=C(N)N.NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)CC(CN[C@@H](C=O)Cc1ccccc1)NCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12
• InChI: InChI=1S/C42H60N14O8S.C42H62N14O7S/c43-30(11-5-16-50-41(44)45)39(61)55-21-7-13-33(55)40(62)56-32(12-6-17-51-42(46)47)36(59)35(56)37(54-31(25-58)38(60)53-28(24-57)22-26-8-2-1-3-9-26)49-19-20-52-65(63,64)34-14-4-10-27-23-48-18-15-29(27)34;43-33(11-5-16-50-41(44)45)40(61)56-21-7-13-35(56)39(60)55-34(12-6-17-51-42(46)47)36(58)23-30(25-52-31(27-57)22-28-8-2-1-3-9-28)53-26-38(59)49-19-20-54-64(62,63)37-14-4-10-29-24-48-18-15-32(29)37/h1-4,8-10,14-15,18,23-24,28,30-33,35,37,49,52,54,58H,5-7,11-13,16-17,19-22,25,43H2,(H,53,60)(H4,44,45,50)(H4,46,47,51);1-4,8-10,14-15,18,24,27,30-31,33-35,52-54H,5-7,11-13,16-17,19-23,25-26,43H2,(H,49,59)(H,55,60)(H4,44,45,50)(H4,46,47,51)/t28-,30+,31+,32+,33+,35?,37?;30?,31-,33+,34+,35+/m11/s1
• InChIKey: KWPHKWQGWJCEGL-IYASNTCPSA-N
• XLogP: -5.26
• TPSA: 712.62 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.21
LogP ≤ 5	-5.26
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide (CID 159261782) is (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide is NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1C(C(NCCNS(=O)(=O)c2cccc3cnccc23)N[C@@H](CO)C(=O)N[C@@H](C=O)Cc2ccccc2)C(=O)[C@@H]1CCCN=C(N)N.NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)CC(CN[C@@H](C=O)Cc1ccccc1)NCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12.

What is the InChIKey of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide?

The InChIKey is KWPHKWQGWJCEGL-IYASNTCPSA-N. The full InChI is InChI=1S/C42H60N14O8S.C42H62N14O7S/c43-30(11-5-16-50-41(44)45)39(61)55-21-7-13-33(55)40(62)56-32(12-6-17-51-42(46)47)36(59)35(56)37(54-31(25-58)38(60)53-28(24-57)22-26-8-2-1-3-9-26)49-19-20-52-65(63,64)34-14-4-10-27-23-48-18-15-29(27)34;43-33(11-5-16-50-41(44)45)40(61)56-21-7-13-35(56)39(60)55-34(12-6-17-51-42(46)47)36(58)23-30(25-52-31(27-57)22-28-8-2-1-3-9-28)53-26-38(59)49-19-20-54-64(62,63)37-14-4-10-29-24-48-18-15-32(29)37/h1-4,8-10,14-15,18,23-24,28,30-33,35,37,49,52,54,58H,5-7,11-13,16-17,19-22,25,43H2,(H,53,60)(H4,44,45,50)(H4,46,47,51);1-4,8-10,14-15,18,24,27,30-31,33-35,52-54H,5-7,11-13,16-17,19-23,25-26,43H2,(H,49,59)(H,55,60)(H4,44,45,50)(H4,46,47,51)/t28-,30+,31+,32+,33+,35?,37?;30?,31-,33+,34+,35+/m11/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide?

(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide has a molecular weight of 1828.21 g/mol, XLogP of -5.26, 53 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-1-(diaminomethylideneamino)-7-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]-5-oxo-8-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]octan-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[[[(4S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-[3-(diaminomethylideneamino)propyl]-3-oxoazetidin-2-yl]-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]amino]-3-hydroxy-N-[(2R)-1-oxo-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 159261782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).