(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid

C78H100N14O27S6 — CID 59546560

About (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid

(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid (PubChem CID 59546560) has the molecular formula C78H100N14O27S6 and a molecular weight of 1858.13 g/mol. Its IUPAC name is (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid
• PubChem CID: 59546560
• Molecular Formula: C78H100N14O27S6
• Molecular Weight: 1858.13 g/mol
• Exact Mass: 1856.52
• IUPAC Name: (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)C1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)c1ccc(C(=C\C=C2\N(CCCSOOO)c3ccc4c(SOOO)cc(S(=O)(=O)O)cc4c3C2(C)C)/C=C/C2=[N+](CCCSOO[O-])c3ccc4c(SOOO)cc(S(=O)(=O)O)cc4c3C2(C)C)nc1)C(=O)O
• InChI: InChI=1S/C78H100N14O27S6/c1-77(2)64(88(36-12-38-120-116-112-102)57-26-23-50-52(68(57)77)40-48(124(106,107)108)42-62(50)122-118-114-104)28-21-46(22-29-65-78(3,4)69-53-41-49(125(109,110)111)43-63(123-119-115-105)51(53)24-27-58(69)89(65)37-13-39-121-117-113-103)54-25-20-47(45-85-54)70(95)82-30-6-5-14-56(75(100)101)86-66(93)19-8-31-83-71(96)59-16-10-34-91(59)74(99)61-18-11-35-92(61)73(98)55(15-7-32-84-76(80)81)87-72(97)60-17-9-33-90(60)67(94)44-79/h20-29,40-43,45,55-56,59-61H,5-19,30-39,44,79H2,1-4H3,(H14-,80,81,82,83,84,86,87,93,95,96,97,100,101,102,103,104,105,106,107,108,109,110,111)/t55-,56-,59-,60?,61-/m0/s1
• InChIKey: LFBBLYWLNCWTPN-BBYGMSKLSA-N
• XLogP: 6.20
• TPSA: 588.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 46
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.13
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid (CID 59546560) is (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)C1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)c1ccc(C(=C\C=C2\N(CCCSOOO)c3ccc4c(SOOO)cc(S(=O)(=O)O)cc4c3C2(C)C)/C=C/C2=[N+](CCCSOO[O-])c3ccc4c(SOOO)cc(S(=O)(=O)O)cc4c3C2(C)C)nc1)C(=O)O.

What is the InChIKey of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The InChIKey is LFBBLYWLNCWTPN-BBYGMSKLSA-N. The full InChI is InChI=1S/C78H100N14O27S6/c1-77(2)64(88(36-12-38-120-116-112-102)57-26-23-50-52(68(57)77)40-48(124(106,107)108)42-62(50)122-118-114-104)28-21-46(22-29-65-78(3,4)69-53-41-49(125(109,110)111)43-63(123-119-115-105)51(53)24-27-58(69)89(65)37-13-39-121-117-113-103)54-25-20-47(45-85-54)70(95)82-30-6-5-14-56(75(100)101)86-66(93)19-8-31-83-71(96)59-16-10-34-91(59)74(99)61-18-11-35-92(61)73(98)55(15-7-32-84-76(80)81)87-72(97)60-17-9-33-90(60)67(94)44-79/h20-29,40-43,45,55-56,59-61H,5-19,30-39,44,79H2,1-4H3,(H14-,80,81,82,83,84,86,87,93,95,96,97,100,101,102,103,104,105,106,107,108,109,110,111)/t55-,56-,59-,60?,61-/m0/s1.

What are the key properties of (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid?

(2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid has a molecular weight of 1858.13 g/mol, XLogP of 6.20, 46 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[(2S)-1-[(2S)-1-[(2S)-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoylamino]-6-[[6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 59546560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).