trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate

C97H128N8O11 — CID 155623679

IUPACtrans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILES[H]/N=C1\C=C\C=C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)\C=C\C=C(N)\C(c2c(NC(=O)[C@@H]3C[C@H]3C(=O)OCCCC)cccc2NC(=O)[C@@H]2C[C@H]2C(=O)OCCCC)=C(N)\C=C/C/C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C/C=C\C(N)=C\1c1c(NC(=O)C2C[C@H]2C(C)OCCCC)cccc1NC(=O)[C@@H]1C[C@H]1C(=O)OCCCC
InChIInChI=1S/C97H128N8O11/c1-18-22-44-113-58(5)67-54-68(67)87(106)102-79-40-30-41-80(103-88(107)69-55-72(69)91(110)114-45-23-19-2)85(79)83-75(98)36-26-32-59(61-48-63(94(6,7)8)52-64(49-61)95(9,10)11)34-28-38-77(100)84(78(101)39-29-35-60(33-27-37-76(83)99)62-50-65(96(12,13)14)53-66(51-62)97(15,16)17)86-81(104-89(108)70-56-73(70)92(111)115-46-24-20-3)42-31-43-82(86)105-90(109)71-57-74(71)93(112)116-47-25-21-4/h26-34,36-43,48-53,58,67-74,98H,18-25,35,44-47,54-57,99-101H2,1-17H3,(H,102,106)(H,103,107)(H,104,108)(H,105,109)/b34-28+,36-26-,37-27-,39-29-,59-32-,60-33-,77-38-,83-76+,84-78+,98-75+/t58?,67-,68?,69+,70+,71+,72+,73+,74+/m0/s1
InChIKeyDOYLHVYFGPFPJX-MXTDUITFSA-N
MW1582.14 g/mol
LogP19.11
Rot. Bonds29

About trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate

trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 155623679) has the molecular formula C97H128N8O11 and a molecular weight of 1582.14 g/mol. Its IUPAC name is trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID155623679
Molecular FormulaC97H128N8O11
Molecular Weight1582.14 g/mol
Exact Mass1580.97
IUPAC Nametrans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILES[H]/N=C1\C=C\C=C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)\C=C\C=C(N)\C(c2c(NC(=O)[C@@H]3C[C@H]3C(=O)OCCCC)cccc2NC(=O)[C@@H]2C[C@H]2C(=O)OCCCC)=C(N)\C=C/C/C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C/C=C\C(N)=C\1c1c(NC(=O)C2C[C@H]2C(C)OCCCC)cccc1NC(=O)[C@@H]1C[C@H]1C(=O)OCCCC
InChIInChI=1S/C97H128N8O11/c1-18-22-44-113-58(5)67-54-68(67)87(106)102-79-40-30-41-80(103-88(107)69-55-72(69)91(110)114-45-23-19-2)85(79)83-75(98)36-26-32-59(61-48-63(94(6,7)8)52-64(49-61)95(9,10)11)34-28-38-77(100)84(78(101)39-29-35-60(33-27-37-76(83)99)62-50-65(96(12,13)14)53-66(51-62)97(15,16)17)86-81(104-89(108)70-56-73(70)92(111)115-46-24-20-3)42-31-43-82(86)105-90(109)71-57-74(71)93(112)116-47-25-21-4/h26-34,36-43,48-53,58,67-74,98H,18-25,35,44-47,54-57,99-101H2,1-17H3,(H,102,106)(H,103,107)(H,104,108)(H,105,109)/b34-28+,36-26-,37-27-,39-29-,59-32-,60-33-,77-38-,83-76+,84-78+,98-75+/t58?,67-,68?,69+,70+,71+,72+,73+,74+/m0/s1
InChIKeyDOYLHVYFGPFPJX-MXTDUITFSA-N
XLogP19.11
TPSA306.44 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001582.14
LogP ≤ 519.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate (CID 155623679) is trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate is [H]/N=C1\C=C\C=C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)\C=C\C=C(N)\C(c2c(NC(=O)[C@@H]3C[C@H]3C(=O)OCCCC)cccc2NC(=O)[C@@H]2C[C@H]2C(=O)OCCCC)=C(N)\C=C/C/C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C/C=C\C(N)=C\1c1c(NC(=O)C2C[C@H]2C(C)OCCCC)cccc1NC(=O)[C@@H]1C[C@H]1C(=O)OCCCC.
What is the InChIKey of trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is DOYLHVYFGPFPJX-MXTDUITFSA-N. The full InChI is InChI=1S/C97H128N8O11/c1-18-22-44-113-58(5)67-54-68(67)87(106)102-79-40-30-41-80(103-88(107)69-55-72(69)91(110)114-45-23-19-2)85(79)83-75(98)36-26-32-59(61-48-63(94(6,7)8)52-64(49-61)95(9,10)11)34-28-38-77(100)84(78(101)39-29-35-60(33-27-37-76(83)99)62-50-65(96(12,13)14)53-66(51-62)97(15,16)17)86-81(104-89(108)70-56-73(70)92(111)115-46-24-20-3)42-31-43-82(86)105-90(109)71-57-74(71)93(112)116-47-25-21-4/h26-34,36-43,48-53,58,67-74,98H,18-25,35,44-47,54-57,99-101H2,1-17H3,(H,102,106)(H,103,107)(H,104,108)(H,105,109)/b34-28+,36-26-,37-27-,39-29-,59-32-,60-33-,77-38-,83-76+,84-78+,98-75+/t58?,67-,68?,69+,70+,71+,72+,73+,74+/m0/s1.
What are the key properties of trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate?
trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 1582.14 g/mol, XLogP of 19.11, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trans-butyl (1R,2R)-2-[[3-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-2-[(1Z,3Z,6Z,8Z,10Z,13Z,15Z,17E,19Z)-2,10,20-triamino-11-[2-[[(1R,2R)-2-butoxycarbonylcyclopropanecarbonyl]amino]-6-[[(2R)-2-(1-butoxyethyl)cyclopropanecarbonyl]amino]phenyl]-6,16-bis(3,5-ditert-butylphenyl)-12-iminocycloicosa-1,3,6,8,10,13,15,17,19-nonaen-1-yl]phenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155623679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).