tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

C27H46N4O5 — CID 67357387

IUPACtert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C27H46N4O5/c1-19-8-10-20(11-9-19)31(25(33)23-7-6-16-35-23)21-17-22(24(32)29-14-12-28(5)13-15-29)30(18-21)26(34)36-27(2,3)4/h19-23H,6-18H2,1-5H3/t19?,20?,21-,22-,23-/m0/s1
InChIKeyBBGBWSJOFMLQNB-VMIXUHJNSA-N
MW506.69 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67357387) has the molecular formula C27H46N4O5 and a molecular weight of 506.69 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67357387
Molecular FormulaC27H46N4O5
Molecular Weight506.69 g/mol
Exact Mass506.35
IUPAC Nametert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C27H46N4O5/c1-19-8-10-20(11-9-19)31(25(33)23-7-6-16-35-23)21-17-22(24(32)29-14-12-28(5)13-15-29)30(18-21)26(34)36-27(2,3)4/h19-23H,6-18H2,1-5H3/t19?,20?,21-,22-,23-/m0/s1
InChIKeyBBGBWSJOFMLQNB-VMIXUHJNSA-N
XLogP2.72
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (CID 67357387) is tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is CC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is BBGBWSJOFMLQNB-VMIXUHJNSA-N. The full InChI is InChI=1S/C27H46N4O5/c1-19-8-10-20(11-9-19)31(25(33)23-7-6-16-35-23)21-17-22(24(32)29-14-12-28(5)13-15-29)30(18-21)26(34)36-27(2,3)4/h19-23H,6-18H2,1-5H3/t19?,20?,21-,22-,23-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 506.69 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[(4-methylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67357387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).