17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate

C112H212N10O19 — CID 88651995

IUPAC17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C112H212N10O19/c1-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-80-94(136-95(123)81-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-2)88(75-64-61-58-55-52-49-46-43-40-37-34-31-28-25-3)97(125)117-87(4)96(124)122-93(86-135-107(5,6)7)101(129)120-90(77-68-72-83-114-104(132)139-110(14,15)16)99(127)118-89(76-67-71-82-113-103(131)138-109(11,12)13)98(126)119-91(78-69-73-84-115-105(133)140-111(17,18)19)100(128)121-92(102(130)137-108(8,9)10)79-70-74-85-116-106(134)141-112(20,21)22/h87-94H,23-86H2,1-22H3,(H,113,131)(H,114,132)(H,115,133)(H,116,134)(H,117,125)(H,118,127)(H,119,126)(H,120,129)(H,121,128)(H,122,124)/t87-,88?,89-,90-,91-,92-,93-,94?/m0/s1
InChIKeyQACRVQZHDMHWOT-BRTIBVRRSA-N
MW2002.98 g/mol
LogP24.77
Rot. Bonds84

About 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate

17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate (PubChem CID 88651995) has the molecular formula C112H212N10O19 and a molecular weight of 2002.98 g/mol. Its IUPAC name is 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate.

Molecular Properties

Compound Name17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
PubChem CID88651995
Molecular FormulaC112H212N10O19
Molecular Weight2002.98 g/mol
Exact Mass2001.59
IUPAC Name17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C112H212N10O19/c1-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-80-94(136-95(123)81-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-2)88(75-64-61-58-55-52-49-46-43-40-37-34-31-28-25-3)97(125)117-87(4)96(124)122-93(86-135-107(5,6)7)101(129)120-90(77-68-72-83-114-104(132)139-110(14,15)16)99(127)118-89(76-67-71-82-113-103(131)138-109(11,12)13)98(126)119-91(78-69-73-84-115-105(133)140-111(17,18)19)100(128)121-92(102(130)137-108(8,9)10)79-70-74-85-116-106(134)141-112(20,21)22/h87-94H,23-86H2,1-22H3,(H,113,131)(H,114,132)(H,115,133)(H,116,134)(H,117,125)(H,118,127)(H,119,126)(H,120,129)(H,121,128)(H,122,124)/t87-,88?,89-,90-,91-,92-,93-,94?/m0/s1
InChIKeyQACRVQZHDMHWOT-BRTIBVRRSA-N
XLogP24.77
TPSA389.75 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds84
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002002.98
LogP ≤ 524.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate?
The IUPAC name of 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate (CID 88651995) is 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate.
What is the SMILES notation for 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate?
The canonical SMILES for 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate?
The InChIKey is QACRVQZHDMHWOT-BRTIBVRRSA-N. The full InChI is InChI=1S/C112H212N10O19/c1-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-80-94(136-95(123)81-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-2)88(75-64-61-58-55-52-49-46-43-40-37-34-31-28-25-3)97(125)117-87(4)96(124)122-93(86-135-107(5,6)7)101(129)120-90(77-68-72-83-114-104(132)139-110(14,15)16)99(127)118-89(76-67-71-82-113-103(131)138-109(11,12)13)98(126)119-91(78-69-73-84-115-105(133)140-111(17,18)19)100(128)121-92(102(130)137-108(8,9)10)79-70-74-85-116-106(134)141-112(20,21)22/h87-94H,23-86H2,1-22H3,(H,113,131)(H,114,132)(H,115,133)(H,116,134)(H,117,125)(H,118,127)(H,119,126)(H,120,129)(H,121,128)(H,122,124)/t87-,88?,89-,90-,91-,92-,93-,94?/m0/s1.
What are the key properties of 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate?
17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate has a molecular weight of 2002.98 g/mol, XLogP of 24.77, 84 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[(2S)-1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate is sourced from PubChem (CID 88651995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).