N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide

C73H136N28O35S — CID 59816505

IUPACN-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide
SMILESCNCCC(=O)NC(CNC(=O)CONC)C(=O)NCCOCCOCC(=O)NCC(NC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)C(=O)NC(CNC(=O)C(CNC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)NC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)C(=O)NC(CS)C(N)=O
InChIInChI=1S/C73H136N28O35S/c1-75-10-9-54(102)94-46(27-89-57(105)38-130-76-2)67(115)83-11-15-122-20-24-127-35-56(104)88-32-51(99-62(110)37-129-26-22-125-18-14-86-70(118)49(98-65(113)44-136-82-8)30-92-60(108)41-133-79-5)72(120)100-52(73(121)101-53(45-137)66(74)114)33-93-71(119)50(95-61(109)36-128-25-21-124-17-13-85-69(117)48(97-64(112)43-135-81-7)29-91-59(107)40-132-78-4)31-87-55(103)34-126-23-19-123-16-12-84-68(116)47(96-63(111)42-134-80-6)28-90-58(106)39-131-77-3/h46-53,75-82,137H,9-45H2,1-8H3,(H2,74,114)(H,83,115)(H,84,116)(H,85,117)(H,86,118)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,119)(H,94,102)(H,95,109)(H,96,111)(H,97,112)(H,98,113)(H,99,110)(H,100,120)(H,101,121)
InChIKeyLHEXNEVPWOILKT-UHFFFAOYSA-N
MW1998.12 g/mol
LogP-20.64
Rot. Bonds87

About N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide

N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide (PubChem CID 59816505) has the molecular formula C73H136N28O35S and a molecular weight of 1998.12 g/mol. Its IUPAC name is N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide
PubChem CID59816505
Molecular FormulaC73H136N28O35S
Molecular Weight1998.12 g/mol
Exact Mass1996.94
IUPAC NameN-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide
SMILESCNCCC(=O)NC(CNC(=O)CONC)C(=O)NCCOCCOCC(=O)NCC(NC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)C(=O)NC(CNC(=O)C(CNC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)NC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)C(=O)NC(CS)C(N)=O
InChIInChI=1S/C73H136N28O35S/c1-75-10-9-54(102)94-46(27-89-57(105)38-130-76-2)67(115)83-11-15-122-20-24-127-35-56(104)88-32-51(99-62(110)37-129-26-22-125-18-14-86-70(118)49(98-65(113)44-136-82-8)30-92-60(108)41-133-79-5)72(120)100-52(73(121)101-53(45-137)66(74)114)33-93-71(119)50(95-61(109)36-128-25-21-124-17-13-85-69(117)48(97-64(112)43-135-81-7)29-91-59(107)40-132-78-4)31-87-55(103)34-126-23-19-123-16-12-84-68(116)47(96-63(111)42-134-80-6)28-90-58(106)39-131-77-3/h46-53,75-82,137H,9-45H2,1-8H3,(H2,74,114)(H,83,115)(H,84,116)(H,85,117)(H,86,118)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,119)(H,94,102)(H,95,109)(H,96,111)(H,97,112)(H,98,113)(H,99,110)(H,100,120)(H,101,121)
InChIKeyLHEXNEVPWOILKT-UHFFFAOYSA-N
XLogP-20.64
TPSA830.68 Ų
H-Bond Donors29
H-Bond Acceptors44
Rotatable Bonds87
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.12
LogP ≤ 5-20.64
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide?
The IUPAC name of N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide (CID 59816505) is N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide.
What is the SMILES notation for N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide?
The canonical SMILES for N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide is CNCCC(=O)NC(CNC(=O)CONC)C(=O)NCCOCCOCC(=O)NCC(NC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)C(=O)NC(CNC(=O)C(CNC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)NC(=O)COCCOCCNC(=O)C(CNC(=O)CONC)NC(=O)CONC)C(=O)NC(CS)C(N)=O.
What is the InChIKey of N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide?
The InChIKey is LHEXNEVPWOILKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H136N28O35S/c1-75-10-9-54(102)94-46(27-89-57(105)38-130-76-2)67(115)83-11-15-122-20-24-127-35-56(104)88-32-51(99-62(110)37-129-26-22-125-18-14-86-70(118)49(98-65(113)44-136-82-8)30-92-60(108)41-133-79-5)72(120)100-52(73(121)101-53(45-137)66(74)114)33-93-71(119)50(95-61(109)36-128-25-21-124-17-13-85-69(117)48(97-64(112)43-135-81-7)29-91-59(107)40-132-78-4)31-87-55(103)34-126-23-19-123-16-12-84-68(116)47(96-63(111)42-134-80-6)28-90-58(106)39-131-77-3/h46-53,75-82,137H,9-45H2,1-8H3,(H2,74,114)(H,83,115)(H,84,116)(H,85,117)(H,86,118)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,119)(H,94,102)(H,95,109)(H,96,111)(H,97,112)(H,98,113)(H,99,110)(H,100,120)(H,101,121).
What are the key properties of N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide?
N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide has a molecular weight of 1998.12 g/mol, XLogP of -20.64, 87 rotatable bonds, 29 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[3-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-[2,3-bis[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]propanoylamino]-1-oxopropan-2-yl]amino]-2-[[2-[2-[2-[2,3-bis[[2-(methylaminooxy)acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-[[2-(methylaminooxy)acetyl]amino]-2-[3-(methylamino)propanoylamino]propanamide is sourced from PubChem (CID 59816505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).