N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide

C126H166N16O17S+2 — CID 158078935

About N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide

N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 158078935) has the molecular formula C126H166N16O17S+2 and a molecular weight of 2208.88 g/mol. Its IUPAC name is N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 158078935
• Molecular Formula: C126H166N16O17S+2
• Molecular Weight: 2208.88 g/mol
• Exact Mass: 2207.23
• IUPAC Name: N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](CC(=O)CNC(=O)CCC(=O)CCCCCNC(=O)C1CCC(Cc2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)CC1)C(=O)N[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21)C(=O)NCCOCCOCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NCCOCCOC)C1=O)C(N)=O
• InChI: InChI=1S/C126H164N16O17S/c1-9-138-106-55-44-85(2)75-100(106)125(4,5)111(138)40-15-10-16-41-112-126(6,7)101-76-86(3)45-56-107(101)141(112)65-28-12-17-42-113(145)130-60-27-25-37-102(122(153)133-64-70-157-73-74-158-83-116(148)136-103(119(127)150)84-160-110-81-117(149)142(123(110)154)66-29-13-18-43-114(146)131-63-69-156-72-71-155-8)137-121(152)92(34-30-62-134-124(128)129)78-96(144)82-135-115(147)57-52-95(143)35-14-11-26-61-132-120(151)90-48-46-87(47-49-90)77-91-33-19-22-36-97(91)118-98-53-50-93(139-67-58-88-31-20-23-38-104(88)139)79-108(98)159-109-80-94(51-54-99(109)118)140-68-59-89-32-21-24-39-105(89)140/h10,15-16,19-24,31-33,36,38-41,44-45,50-51,53-56,75-76,79-80,87,90,92,102-103,110H,9,11-14,17-18,25-30,34-35,37,42-43,46-49,52,57-74,77-78,81-84H2,1-8H3,(H11-2,127,128,129,130,131,132,133,134,135,136,137,145,146,147,148,150,151,152,153)/p+2/t87?,90?,92-,102+,103+,110?/m1/s1
• InChIKey: FMSDTEIDIOJUOM-ASEPYHTGSA-P
• XLogP: 15.05
• TPSA: 442.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 65
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.88
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide (CID 158078935) is N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide is [H]/N=C(\N)NCCC[C@H](CC(=O)CNC(=O)CCC(=O)CCCCCNC(=O)C1CCC(Cc2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)CC1)C(=O)N[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21)C(=O)NCCOCCOCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NCCOCCOC)C1=O)C(N)=O.

What is the InChIKey of N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is FMSDTEIDIOJUOM-ASEPYHTGSA-P. The full InChI is InChI=1S/C126H164N16O17S/c1-9-138-106-55-44-85(2)75-100(106)125(4,5)111(138)40-15-10-16-41-112-126(6,7)101-76-86(3)45-56-107(101)141(112)65-28-12-17-42-113(145)130-60-27-25-37-102(122(153)133-64-70-157-73-74-158-83-116(148)136-103(119(127)150)84-160-110-81-117(149)142(123(110)154)66-29-13-18-43-114(146)131-63-69-156-72-71-155-8)137-121(152)92(34-30-62-134-124(128)129)78-96(144)82-135-115(147)57-52-95(143)35-14-11-26-61-132-120(151)90-48-46-87(47-49-90)77-91-33-19-22-36-97(91)118-98-53-50-93(139-67-58-88-31-20-23-38-104(88)139)79-108(98)159-109-80-94(51-54-99(109)118)140-68-59-89-32-21-24-39-105(89)140/h10,15-16,19-24,31-33,36,38-41,44-45,50-51,53-56,75-76,79-80,87,90,92,102-103,110H,9,11-14,17-18,25-30,34-35,37,42-43,46-49,52,57-74,77-78,81-84H2,1-8H3,(H11-2,127,128,129,130,131,132,133,134,135,136,137,145,146,147,148,150,151,152,153)/p+2/t87?,90?,92-,102+,103+,110?/m1/s1.

What are the key properties of N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide?

N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 2208.88 g/mol, XLogP of 15.05, 65 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[[(4R)-4-[[(2S)-1-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-6,9-dioxononyl]-4-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 158078935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).