ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate

C50H79N5O9 — CID 139114766

IUPACethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate
SMILESCC1(C)C[C@@H](NC(=O)[C@@H]2CCC[C@H]2NC(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H]2CCC[C@H]2C(=O)N[C@@H]2CC(C)(C)C[C@H]2C(=O)N[C@@H]2CCC[C@H]2C(=O)OCc2ccccc2)C1.CCOCC
InChIInChI=1S/C46H69N5O8.C4H10O/c1-44(2,3)59-43(57)51-34-20-12-17-29(34)39(53)50-36-24-45(4,5)22-31(36)40(54)47-33-19-11-16-28(33)38(52)49-37-25-46(6,7)23-32(37)41(55)48-35-21-13-18-30(35)42(56)58-26-27-14-9-8-10-15-27;1-3-5-4-2/h8-10,14-15,28-37H,11-13,16-26H2,1-7H3,(H,47,54)(H,48,55)(H,49,52)(H,50,53)(H,51,57);3-4H2,1-2H3/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-;/m1./s1
InChIKeyJKTCNZITTQJZLE-XAEGVLCYSA-N
MW894.21 g/mol
LogP6.88
Rot. Bonds14

About ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate

ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate (PubChem CID 139114766) has the molecular formula C50H79N5O9 and a molecular weight of 894.21 g/mol. Its IUPAC name is ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate
PubChem CID139114766
Molecular FormulaC50H79N5O9
Molecular Weight894.21 g/mol
Exact Mass893.59
IUPAC Nameethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate
SMILESCC1(C)C[C@@H](NC(=O)[C@@H]2CCC[C@H]2NC(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H]2CCC[C@H]2C(=O)N[C@@H]2CC(C)(C)C[C@H]2C(=O)N[C@@H]2CCC[C@H]2C(=O)OCc2ccccc2)C1.CCOCC
InChIInChI=1S/C46H69N5O8.C4H10O/c1-44(2,3)59-43(57)51-34-20-12-17-29(34)39(53)50-36-24-45(4,5)22-31(36)40(54)47-33-19-11-16-28(33)38(52)49-37-25-46(6,7)23-32(37)41(55)48-35-21-13-18-30(35)42(56)58-26-27-14-9-8-10-15-27;1-3-5-4-2/h8-10,14-15,28-37H,11-13,16-26H2,1-7H3,(H,47,54)(H,48,55)(H,49,52)(H,50,53)(H,51,57);3-4H2,1-2H3/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-;/m1./s1
InChIKeyJKTCNZITTQJZLE-XAEGVLCYSA-N
XLogP6.88
TPSA190.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.21
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol
CID 139115195
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate
CID 139117093
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate (CID 139114766) is ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate is CC1(C)C[C@@H](NC(=O)[C@@H]2CCC[C@H]2NC(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H]2CCC[C@H]2C(=O)N[C@@H]2CC(C)(C)C[C@H]2C(=O)N[C@@H]2CCC[C@H]2C(=O)OCc2ccccc2)C1.CCOCC.
What is the InChIKey of ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate?
The InChIKey is JKTCNZITTQJZLE-XAEGVLCYSA-N. The full InChI is InChI=1S/C46H69N5O8.C4H10O/c1-44(2,3)59-43(57)51-34-20-12-17-29(34)39(53)50-36-24-45(4,5)22-31(36)40(54)47-33-19-11-16-28(33)38(52)49-37-25-46(6,7)23-32(37)41(55)48-35-21-13-18-30(35)42(56)58-26-27-14-9-8-10-15-27;1-3-5-4-2/h8-10,14-15,28-37H,11-13,16-26H2,1-7H3,(H,47,54)(H,48,55)(H,49,52)(H,50,53)(H,51,57);3-4H2,1-2H3/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-;/m1./s1.
What are the key properties of ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate?
ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate has a molecular weight of 894.21 g/mol, XLogP of 6.88, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 139114766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).