methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate

C72H94Cl4N12O18 — CID 118531765

IUPACmethyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)[C@H](COCCOCCNC(=O)Nc1ccc(NC(=O)NCCOCCOC[C@H](NC(=O)CCCCN(C(=O)OC(C)(C)C)c2ccccn2)C(=O)NC(CC(=O)OC)c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C72H94Cl4N12O18/c1-71(2,3)105-69(97)87(59-17-9-13-25-77-59)29-15-11-19-61(89)83-57(65(93)85-55(43-63(91)99-7)47-37-49(73)41-50(74)38-47)45-103-35-33-101-31-27-79-67(95)81-53-21-23-54(24-22-53)82-68(96)80-28-32-102-34-36-104-46-58(66(94)86-56(44-64(92)100-8)48-39-51(75)42-52(76)40-48)84-62(90)20-12-16-30-88(60-18-10-14-26-78-60)70(98)106-72(4,5)6/h9-10,13-14,17-18,21-26,37-42,55-58H,11-12,15-16,19-20,27-36,43-46H2,1-8H3,(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H2,79,81,95)(H2,80,82,96)/t55?,56?,57-,58-/m0/s1
InChIKeyIUYLQMYXXPXOSU-NNABYFHCSA-N
MW1557.42 g/mol
LogP10.43
Rot. Bonds42

About methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate

methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate (PubChem CID 118531765) has the molecular formula C72H94Cl4N12O18 and a molecular weight of 1557.42 g/mol. Its IUPAC name is methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate
PubChem CID118531765
Molecular FormulaC72H94Cl4N12O18
Molecular Weight1557.42 g/mol
Exact Mass1554.56
IUPAC Namemethyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)[C@H](COCCOCCNC(=O)Nc1ccc(NC(=O)NCCOCCOC[C@H](NC(=O)CCCCN(C(=O)OC(C)(C)C)c2ccccn2)C(=O)NC(CC(=O)OC)c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C72H94Cl4N12O18/c1-71(2,3)105-69(97)87(59-17-9-13-25-77-59)29-15-11-19-61(89)83-57(65(93)85-55(43-63(91)99-7)47-37-49(73)41-50(74)38-47)45-103-35-33-101-31-27-79-67(95)81-53-21-23-54(24-22-53)82-68(96)80-28-32-102-34-36-104-46-58(66(94)86-56(44-64(92)100-8)48-39-51(75)42-52(76)40-48)84-62(90)20-12-16-30-88(60-18-10-14-26-78-60)70(98)106-72(4,5)6/h9-10,13-14,17-18,21-26,37-42,55-58H,11-12,15-16,19-20,27-36,43-46H2,1-8H3,(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H2,79,81,95)(H2,80,82,96)/t55?,56?,57-,58-/m0/s1
InChIKeyIUYLQMYXXPXOSU-NNABYFHCSA-N
XLogP10.43
TPSA373.04 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.42
LogP ≤ 510.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate (CID 118531765) is methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate is COC(=O)CC(NC(=O)[C@H](COCCOCCNC(=O)Nc1ccc(NC(=O)NCCOCCOC[C@H](NC(=O)CCCCN(C(=O)OC(C)(C)C)c2ccccn2)C(=O)NC(CC(=O)OC)c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?
The InChIKey is IUYLQMYXXPXOSU-NNABYFHCSA-N. The full InChI is InChI=1S/C72H94Cl4N12O18/c1-71(2,3)105-69(97)87(59-17-9-13-25-77-59)29-15-11-19-61(89)83-57(65(93)85-55(43-63(91)99-7)47-37-49(73)41-50(74)38-47)45-103-35-33-101-31-27-79-67(95)81-53-21-23-54(24-22-53)82-68(96)80-28-32-102-34-36-104-46-58(66(94)86-56(44-64(92)100-8)48-39-51(75)42-52(76)40-48)84-62(90)20-12-16-30-88(60-18-10-14-26-78-60)70(98)106-72(4,5)6/h9-10,13-14,17-18,21-26,37-42,55-58H,11-12,15-16,19-20,27-36,43-46H2,1-8H3,(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H2,79,81,95)(H2,80,82,96)/t55?,56?,57-,58-/m0/s1.
What are the key properties of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?
methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate has a molecular weight of 1557.42 g/mol, XLogP of 10.43, 42 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 118531765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).