deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate

C82H133B2N9O30S2 — CID 161448388

IUPACdeuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate
SMILES[2H]B=S.[H]/N=C(/NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCCC(NC(=O)C(C)NC(=O)C(COSB([2H])[3H])NC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)NCCCCCCC)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)OCC=C)CCOCCOCCOCC(=O)OCC=C)C1O[3H]
InChIInChI=1S/C82H132BN9O30S.BHS/c1-5-8-9-10-15-22-85-72(93)58-113-50-44-107-38-34-103-30-24-90(74(95)60-115-52-46-111-42-43-112-47-53-116-61-75(96)91(26-32-105-36-40-109-48-54-117-62-76(97)119-28-6-2)27-33-106-37-41-110-49-55-118-63-77(98)120-29-7-3)25-31-104-35-39-108-45-51-114-59-73(94)87-71(57-122-123-83)79(100)86-64(4)78(99)88-70-21-16-23-92(80(70)101)81(84)89-82(102)121-56-69-67-19-13-11-17-65(67)66-18-12-14-20-68(66)69;1-2/h6-7,11-14,17-20,64,69-71,80,101H,2-3,5,8-10,15-16,21-63,83H2,1,4H3,(H,85,93)(H,86,100)(H,87,94)(H,88,99)(H2,84,89,102);1H/i83TD,101T;1D
InChIKeyWAEVUVHFSZVLPV-IGDROPKBSA-N
MW1816.79 g/mol
LogP1.03
Rot. Bonds79

About deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate

deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 161448388) has the molecular formula C82H133B2N9O30S2 and a molecular weight of 1816.79 g/mol. Its IUPAC name is deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Namedeuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate
PubChem CID161448388
Molecular FormulaC82H133B2N9O30S2
Molecular Weight1816.79 g/mol
Exact Mass1815.91
IUPAC Namedeuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate
SMILES[2H]B=S.[H]/N=C(/NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCCC(NC(=O)C(C)NC(=O)C(COSB([2H])[3H])NC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)NCCCCCCC)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)OCC=C)CCOCCOCCOCC(=O)OCC=C)C1O[3H]
InChIInChI=1S/C82H132BN9O30S.BHS/c1-5-8-9-10-15-22-85-72(93)58-113-50-44-107-38-34-103-30-24-90(74(95)60-115-52-46-111-42-43-112-47-53-116-61-75(96)91(26-32-105-36-40-109-48-54-117-62-76(97)119-28-6-2)27-33-106-37-41-110-49-55-118-63-77(98)120-29-7-3)25-31-104-35-39-108-45-51-114-59-73(94)87-71(57-122-123-83)79(100)86-64(4)78(99)88-70-21-16-23-92(80(70)101)81(84)89-82(102)121-56-69-67-19-13-11-17-65(67)66-18-12-14-20-68(66)69;1-2/h6-7,11-14,17-20,64,69-71,80,101H,2-3,5,8-10,15-16,21-63,83H2,1,4H3,(H,85,93)(H,86,100)(H,87,94)(H,88,99)(H2,84,89,102);1H/i83TD,101T;1D
InChIKeyWAEVUVHFSZVLPV-IGDROPKBSA-N
XLogP1.03
TPSA452.18 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds79
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.79
LogP ≤ 51.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate (CID 161448388) is deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate is [2H]B=S.[H]/N=C(/NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCCC(NC(=O)C(C)NC(=O)C(COSB([2H])[3H])NC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)NCCCCCCC)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)OCC=C)CCOCCOCCOCC(=O)OCC=C)C1O[3H].
What is the InChIKey of deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is WAEVUVHFSZVLPV-IGDROPKBSA-N. The full InChI is InChI=1S/C82H132BN9O30S.BHS/c1-5-8-9-10-15-22-85-72(93)58-113-50-44-107-38-34-103-30-24-90(74(95)60-115-52-46-111-42-43-112-47-53-116-61-75(96)91(26-32-105-36-40-109-48-54-117-62-76(97)119-28-6-2)27-33-106-37-41-110-49-55-118-63-77(98)120-29-7-3)25-31-104-35-39-108-45-51-114-59-73(94)87-71(57-122-123-83)79(100)86-64(4)78(99)88-70-21-16-23-92(80(70)101)81(84)89-82(102)121-56-69-67-19-13-11-17-65(67)66-18-12-14-20-68(66)69;1-2/h6-7,11-14,17-20,64,69-71,80,101H,2-3,5,8-10,15-16,21-63,83H2,1,4H3,(H,85,93)(H,86,100)(H,87,94)(H,88,99)(H2,84,89,102);1H/i83TD,101T;1D.
What are the key properties of deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate?
deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 1816.79 g/mol, XLogP of 1.03, 79 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(sulfanylidene)borane;prop-2-enyl 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[deuterio(tritio)boranyl]sulfanyloxy-1-[[1-[[1-[N-(9H-fluoren-9-ylmethoxycarbonyl)carbamimidoyl]-2-tritiooxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 161448388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).