(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

C99H143N21O28S3 — CID 158869356

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 158869356) has the molecular formula C99H143N21O28S3 and a molecular weight of 2171.55 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 158869356
• Molecular Formula: C99H143N21O28S3
• Molecular Weight: 2171.55 g/mol
• Exact Mass: 2169.96
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NC(C)c3cc(OC)c(OCCCC(=O)NCCOCCOCC(C)=O)cc3[N+](=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CNCCOCCOCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C66H92N10O19S3.C33H51N11O9/c1-9-74-52-26-24-45(97(86,87)88)35-48(52)65(4,5)57(74)20-12-10-13-21-58-66(6,7)49-36-46(98(89,90)91)25-27-53(49)75(58)30-17-11-14-22-59(78)68-28-16-15-19-51(73-62(81)40-70-63(82)50(67)42-96)64(83)71-39-61(80)72-44(3)47-37-55(92-8)56(38-54(47)76(84)85)95-31-18-23-60(79)69-29-32-93-33-34-94-41-43(2)77;1-37-12-13-52-14-15-53-19-27(45)41-24(9-10-28(46)47)31(50)44-26(16-21-6-3-2-4-7-21)32(51)42-23(8-5-11-39-33(35)36)30(49)43-25(29(34)48)17-22-18-38-20-40-22/h10,12-13,20-21,24-27,35-38,44,50-51H,9,11,14-19,22-23,28-34,39-42,67H2,1-8H3,(H8-,68,69,70,71,72,73,78,79,80,81,82,83,86,87,88,89,90,91,96);2-4,6-7,18,20,23-26,37H,5,8-17,19H2,1H3,(H2,34,48)(H,38,40)(H,41,45)(H,42,51)(H,43,49)(H,44,50)(H,46,47)(H4,35,36,39)/t44?,50-,51-;23-,24-,25-,26-/m00/s1
• InChIKey: RYXGTHWAEXMCGM-NBSVOJNDSA-N
• XLogP: 1.33
• TPSA: 735.93 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 69
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 158869356) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NC(C)c3cc(OC)c(OCCCC(=O)NCCOCCOCC(C)=O)cc3[N+](=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CNCCOCCOCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is RYXGTHWAEXMCGM-NBSVOJNDSA-N. The full InChI is InChI=1S/C66H92N10O19S3.C33H51N11O9/c1-9-74-52-26-24-45(97(86,87)88)35-48(52)65(4,5)57(74)20-12-10-13-21-58-66(6,7)49-36-46(98(89,90)91)25-27-53(49)75(58)30-17-11-14-22-59(78)68-28-16-15-19-51(73-62(81)40-70-63(82)50(67)42-96)64(83)71-39-61(80)72-44(3)47-37-55(92-8)56(38-54(47)76(84)85)95-31-18-23-60(79)69-29-32-93-33-34-94-41-43(2)77;1-37-12-13-52-14-15-53-19-27(45)41-24(9-10-28(46)47)31(50)44-26(16-21-6-3-2-4-7-21)32(51)42-23(8-5-11-39-33(35)36)30(49)43-25(29(34)48)17-22-18-38-20-40-22/h10,12-13,20-21,24-27,35-38,44,50-51H,9,11,14-19,22-23,28-34,39-42,67H2,1-8H3,(H8-,68,69,70,71,72,73,78,79,80,81,82,83,86,87,88,89,90,91,96);2-4,6-7,18,20,23-26,37H,5,8-17,19H2,1H3,(H2,34,48)(H,38,40)(H,41,45)(H,42,51)(H,43,49)(H,44,50)(H,46,47)(H4,35,36,39)/t44?,50-,51-;23-,24-,25-,26-/m00/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 2171.55 g/mol, XLogP of 1.33, 69 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 158869356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).