[(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate

C64H88N10O11 — CID 87745842

IUPAC[(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate
SMILESC[C@@H](NC(=O)C(O)C(CCCCNC(=O)N1CCOCC1)N(CC1(Cc2cccnc2)CCC1)C(=O)OC(C(=O)N[C@H](C)c1ccccc1)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2cccnc2)CCC1)c1ccccc1
InChIInChI=1S/C64H88N10O11/c1-47(51-19-5-3-6-20-51)69-57(76)55(75)54(24-10-12-32-68-60(79)73-35-39-83-40-36-73)74(45-63(25-15-26-63)41-49-17-13-29-65-43-49)62(81)85-56(58(77)70-48(2)52-21-7-4-8-22-52)53(23-9-11-31-67-59(78)72-33-37-82-38-34-72)71-61(80)84-46-64(27-16-28-64)42-50-18-14-30-66-44-50/h3-8,13-14,17-22,29-30,43-44,47-48,53-56,75H,9-12,15-16,23-28,31-42,45-46H2,1-2H3,(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,71,80)/t47-,48-,53+,54?,55?,56?/m1/s1
InChIKeyOJMAOLRFVQBNDO-FNBBAKMNSA-N
MW1173.47 g/mol
LogP7.41
Rot. Bonds29

About [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate

[(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate (PubChem CID 87745842) has the molecular formula C64H88N10O11 and a molecular weight of 1173.47 g/mol. Its IUPAC name is [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Name[(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate
PubChem CID87745842
Molecular FormulaC64H88N10O11
Molecular Weight1173.47 g/mol
Exact Mass1172.66
IUPAC Name[(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate
SMILESC[C@@H](NC(=O)C(O)C(CCCCNC(=O)N1CCOCC1)N(CC1(Cc2cccnc2)CCC1)C(=O)OC(C(=O)N[C@H](C)c1ccccc1)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2cccnc2)CCC1)c1ccccc1
InChIInChI=1S/C64H88N10O11/c1-47(51-19-5-3-6-20-51)69-57(76)55(75)54(24-10-12-32-68-60(79)73-35-39-83-40-36-73)74(45-63(25-15-26-63)41-49-17-13-29-65-43-49)62(81)85-56(58(77)70-48(2)52-21-7-4-8-22-52)53(23-9-11-31-67-59(78)72-33-37-82-38-34-72)71-61(80)84-46-64(27-16-28-64)42-50-18-14-30-66-44-50/h3-8,13-14,17-22,29-30,43-44,47-48,53-56,75H,9-12,15-16,23-28,31-42,45-46H2,1-2H3,(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,71,80)/t47-,48-,53+,54?,55?,56?/m1/s1
InChIKeyOJMAOLRFVQBNDO-FNBBAKMNSA-N
XLogP7.41
TPSA255.22 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.47
LogP ≤ 57.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate?
The IUPAC name of [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate (CID 87745842) is [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate.
What is the SMILES notation for [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate?
The canonical SMILES for [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate is C[C@@H](NC(=O)C(O)C(CCCCNC(=O)N1CCOCC1)N(CC1(Cc2cccnc2)CCC1)C(=O)OC(C(=O)N[C@H](C)c1ccccc1)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2cccnc2)CCC1)c1ccccc1.
What is the InChIKey of [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate?
The InChIKey is OJMAOLRFVQBNDO-FNBBAKMNSA-N. The full InChI is InChI=1S/C64H88N10O11/c1-47(51-19-5-3-6-20-51)69-57(76)55(75)54(24-10-12-32-68-60(79)73-35-39-83-40-36-73)74(45-63(25-15-26-63)41-49-17-13-29-65-43-49)62(81)85-56(58(77)70-48(2)52-21-7-4-8-22-52)53(23-9-11-31-67-59(78)72-33-37-82-38-34-72)71-61(80)84-46-64(27-16-28-64)42-50-18-14-30-66-44-50/h3-8,13-14,17-22,29-30,43-44,47-48,53-56,75H,9-12,15-16,23-28,31-42,45-46H2,1-2H3,(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,71,80)/t47-,48-,53+,54?,55?,56?/m1/s1.
What are the key properties of [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate?
[(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate has a molecular weight of 1173.47 g/mol, XLogP of 7.41, 29 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate is sourced from PubChem (CID 87745842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).