bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate

C81H120N14O29 — CID 155391183

IUPACbis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(OC(=O)OC(c2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(C)C)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C81H120N14O29/c1-53(2)67(90-65(96)31-35-111-37-39-113-41-43-115-45-47-117-49-51-119-92-77(104)123-80(5,6)7)73(100)88-63(13-11-33-84-75(82)102)71(98)86-59-23-15-55(16-24-59)69(57-19-27-61(28-20-57)94(107)108)121-79(106)122-70(58-21-29-62(30-22-58)95(109)110)56-17-25-60(26-18-56)87-72(99)64(14-12-34-85-76(83)103)89-74(101)68(54(3)4)91-66(97)32-36-112-38-40-114-42-44-116-46-48-118-50-52-120-93-78(105)124-81(8,9)10/h15-30,53-54,63-64,67-70H,11-14,31-52H2,1-10H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,96)(H,91,97)(H,92,104)(H,93,105)(H3,82,84,102)(H3,83,85,103)/t63-,64-,67-,68-,69?,70?/m0/s1
InChIKeyQSLUJUQKLJADTH-QAVQLFPBSA-N
MW1753.92 g/mol
LogP6.39
Rot. Bonds60

About bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate

bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate (PubChem CID 155391183) has the molecular formula C81H120N14O29 and a molecular weight of 1753.92 g/mol. Its IUPAC name is bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate.

Molecular Properties

Compound Namebis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate
PubChem CID155391183
Molecular FormulaC81H120N14O29
Molecular Weight1753.92 g/mol
Exact Mass1752.83
IUPAC Namebis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(OC(=O)OC(c2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(C)C)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C81H120N14O29/c1-53(2)67(90-65(96)31-35-111-37-39-113-41-43-115-45-47-117-49-51-119-92-77(104)123-80(5,6)7)73(100)88-63(13-11-33-84-75(82)102)71(98)86-59-23-15-55(16-24-59)69(57-19-27-61(28-20-57)94(107)108)121-79(106)122-70(58-21-29-62(30-22-58)95(109)110)56-17-25-60(26-18-56)87-72(99)64(14-12-34-85-76(83)103)89-74(101)68(54(3)4)91-66(97)32-36-112-38-40-114-42-44-116-46-48-118-50-52-120-93-78(105)124-81(8,9)10/h15-30,53-54,63-64,67-70H,11-14,31-52H2,1-10H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,96)(H,91,97)(H,92,104)(H,93,105)(H3,82,84,102)(H3,83,85,103)/t63-,64-,67-,68-,69?,70?/m0/s1
InChIKeyQSLUJUQKLJADTH-QAVQLFPBSA-N
XLogP6.39
TPSA575.61 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds60
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.92
LogP ≤ 56.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate?
The IUPAC name of bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate (CID 155391183) is bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate.
What is the SMILES notation for bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate?
The canonical SMILES for bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(OC(=O)OC(c2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(C)C)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate?
The InChIKey is QSLUJUQKLJADTH-QAVQLFPBSA-N. The full InChI is InChI=1S/C81H120N14O29/c1-53(2)67(90-65(96)31-35-111-37-39-113-41-43-115-45-47-117-49-51-119-92-77(104)123-80(5,6)7)73(100)88-63(13-11-33-84-75(82)102)71(98)86-59-23-15-55(16-24-59)69(57-19-27-61(28-20-57)94(107)108)121-79(106)122-70(58-21-29-62(30-22-58)95(109)110)56-17-25-60(26-18-56)87-72(99)64(14-12-34-85-76(83)103)89-74(101)68(54(3)4)91-66(97)32-36-112-38-40-114-42-44-116-46-48-118-50-52-120-93-78(105)124-81(8,9)10/h15-30,53-54,63-64,67-70H,11-14,31-52H2,1-10H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,96)(H,91,97)(H,92,104)(H,93,105)(H3,82,84,102)(H3,83,85,103)/t63-,64-,67-,68-,69?,70?/m0/s1.
What are the key properties of bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate?
bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate has a molecular weight of 1753.92 g/mol, XLogP of 6.39, 60 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate is sourced from PubChem (CID 155391183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).