4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane

C173H190I4N6O31 — CID 158870405

IUPAC4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane
SMILESCC(C)(c1ccc(OCCOCCOC(=O)Nc2ccc(Cc3ccc(NC(=O)OCCCCOC(=O)Cc4ccc(Cc5ccc(NC(=O)OC(COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)c1ccc(OCCOC(=O)Cc2ccc(Cc3ccc(NC(=O)OCCCCOC(=O)Nc4ccc(Cc5ccc(NC(=O)OC(COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.[2H]CI.[2H]CI.[2H]CI.[2H]CI
InChIInChI=1S/C169H178N6O31.4CH3I/c1-165(2,126-37-69-142(70-38-126)186-95-96-188-158(177)102-124-21-17-116(18-22-124)97-117-23-55-135(56-24-117)171-160(179)190-89-13-14-90-191-161(180)172-137-59-27-120(28-60-137)100-122-33-65-140(66-34-122)175-164(183)206-156(113-199-149-83-51-133(52-84-149)168(7,8)129-43-75-145(76-44-129)195-105-153-109-203-153)114-200-150-85-53-134(54-86-150)169(9,10)130-45-77-146(78-46-130)196-106-154-110-204-154)125-35-67-141(68-36-125)185-93-91-184-92-94-192-162(181)173-138-61-29-121(30-62-138)99-119-25-57-136(58-26-119)170-159(178)189-88-12-11-87-187-157(176)101-123-19-15-115(16-20-123)98-118-31-63-139(64-32-118)174-163(182)205-155(111-197-147-79-47-131(48-80-147)166(3,4)127-39-71-143(72-40-127)193-103-151-107-201-151)112-198-148-81-49-132(50-82-148)167(5,6)128-41-73-144(74-42-128)194-104-152-108-202-152;4*1-2/h15-86,151-156H,11-14,87-114H2,1-10H3,(H,170,178)(H,171,179)(H,172,180)(H,173,181)(H,174,182)(H,175,183);4*1H3/i;4*1D
InChIKeyJBTPAUSDCJJCDL-UWARRJLKSA-N
MW3361.07 g/mol
LogP36.65
Rot. Bonds75

About 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane

4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane (PubChem CID 158870405) has the molecular formula C173H190I4N6O31 and a molecular weight of 3361.07 g/mol. Its IUPAC name is 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane.

Molecular Properties

Compound Name4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane
PubChem CID158870405
Molecular FormulaC173H190I4N6O31
Molecular Weight3361.07 g/mol
Exact Mass3358.99
IUPAC Name4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane
SMILESCC(C)(c1ccc(OCCOCCOC(=O)Nc2ccc(Cc3ccc(NC(=O)OCCCCOC(=O)Cc4ccc(Cc5ccc(NC(=O)OC(COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)c1ccc(OCCOC(=O)Cc2ccc(Cc3ccc(NC(=O)OCCCCOC(=O)Nc4ccc(Cc5ccc(NC(=O)OC(COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.[2H]CI.[2H]CI.[2H]CI.[2H]CI
InChIInChI=1S/C169H178N6O31.4CH3I/c1-165(2,126-37-69-142(70-38-126)186-95-96-188-158(177)102-124-21-17-116(18-22-124)97-117-23-55-135(56-24-117)171-160(179)190-89-13-14-90-191-161(180)172-137-59-27-120(28-60-137)100-122-33-65-140(66-34-122)175-164(183)206-156(113-199-149-83-51-133(52-84-149)168(7,8)129-43-75-145(76-44-129)195-105-153-109-203-153)114-200-150-85-53-134(54-86-150)169(9,10)130-45-77-146(78-46-130)196-106-154-110-204-154)125-35-67-141(68-36-125)185-93-91-184-92-94-192-162(181)173-138-61-29-121(30-62-138)99-119-25-57-136(58-26-119)170-159(178)189-88-12-11-87-187-157(176)101-123-19-15-115(16-20-123)98-118-31-63-139(64-32-118)174-163(182)205-155(111-197-147-79-47-131(48-80-147)166(3,4)127-39-71-143(72-40-127)193-103-151-107-201-151)112-198-148-81-49-132(50-82-148)167(5,6)128-41-73-144(74-42-128)194-104-152-108-202-152;4*1-2/h15-86,151-156H,11-14,87-114H2,1-10H3,(H,170,178)(H,171,179)(H,172,180)(H,173,181)(H,174,182)(H,175,183);4*1H3/i;4*1D
InChIKeyJBTPAUSDCJJCDL-UWARRJLKSA-N
XLogP36.65
TPSA434.23 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds75
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003361.07
LogP ≤ 536.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane?
The IUPAC name of 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane (CID 158870405) is 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane.
What is the SMILES notation for 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane?
The canonical SMILES for 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane is CC(C)(c1ccc(OCCOCCOC(=O)Nc2ccc(Cc3ccc(NC(=O)OCCCCOC(=O)Cc4ccc(Cc5ccc(NC(=O)OC(COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)c1ccc(OCCOC(=O)Cc2ccc(Cc3ccc(NC(=O)OCCCCOC(=O)Nc4ccc(Cc5ccc(NC(=O)OC(COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)COc6ccc(C(C)(C)c7ccc(OCC8CO8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.[2H]CI.[2H]CI.[2H]CI.[2H]CI.
What is the InChIKey of 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane?
The InChIKey is JBTPAUSDCJJCDL-UWARRJLKSA-N. The full InChI is InChI=1S/C169H178N6O31.4CH3I/c1-165(2,126-37-69-142(70-38-126)186-95-96-188-158(177)102-124-21-17-116(18-22-124)97-117-23-55-135(56-24-117)171-160(179)190-89-13-14-90-191-161(180)172-137-59-27-120(28-60-137)100-122-33-65-140(66-34-122)175-164(183)206-156(113-199-149-83-51-133(52-84-149)168(7,8)129-43-75-145(76-44-129)195-105-153-109-203-153)114-200-150-85-53-134(54-86-150)169(9,10)130-45-77-146(78-46-130)196-106-154-110-204-154)125-35-67-141(68-36-125)185-93-91-184-92-94-192-162(181)173-138-61-29-121(30-62-138)99-119-25-57-136(58-26-119)170-159(178)189-88-12-11-87-187-157(176)101-123-19-15-115(16-20-123)98-118-31-63-139(64-32-118)174-163(182)205-155(111-197-147-79-47-131(48-80-147)166(3,4)127-39-71-143(72-40-127)193-103-151-107-201-151)112-198-148-81-49-132(50-82-148)167(5,6)128-41-73-144(74-42-128)194-104-152-108-202-152;4*1-2/h15-86,151-156H,11-14,87-114H2,1-10H3,(H,170,178)(H,171,179)(H,172,180)(H,173,181)(H,174,182)(H,175,183);4*1H3/i;4*1D.
What are the key properties of 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane?
4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane has a molecular weight of 3361.07 g/mol, XLogP of 36.65, 75 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[2-[2-[4-[2-[4-[2-[2-[4-[[4-[4-[[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]butyl 2-[4-[[4-[1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]acetate;deuterio(iodo)methane is sourced from PubChem (CID 158870405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).