tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate

C39H48F2N4O7S — CID 121388556

IUPACtert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N[C@H]1CCCC1CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C39H48F2N4O7S/c1-39(2,3)52-38(48)44-23-24-45(53(49,50)32-10-6-5-7-11-32)31(25-44)22-17-26-9-8-12-33(26)42-36(46)35(43-37(47)51-4)34(27-13-18-29(40)19-14-27)28-15-20-30(41)21-16-28/h5-7,10-11,13-16,18-21,26,31,33-35H,8-9,12,17,22-25H2,1-4H3,(H,42,46)(H,43,47)/t26?,31-,33-,35-/m0/s1
InChIKeyVEERHRAXSQYYNS-MXZSQEMBSA-N
MW754.90 g/mol
LogP6.20
Rot. Bonds11

About tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate

tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate (PubChem CID 121388556) has the molecular formula C39H48F2N4O7S and a molecular weight of 754.90 g/mol. Its IUPAC name is tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate
PubChem CID121388556
Molecular FormulaC39H48F2N4O7S
Molecular Weight754.90 g/mol
Exact Mass754.32
IUPAC Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N[C@H]1CCCC1CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C39H48F2N4O7S/c1-39(2,3)52-38(48)44-23-24-45(53(49,50)32-10-6-5-7-11-32)31(25-44)22-17-26-9-8-12-33(26)42-36(46)35(43-37(47)51-4)34(27-13-18-29(40)19-14-27)28-15-20-30(41)21-16-28/h5-7,10-11,13-16,18-21,26,31,33-35H,8-9,12,17,22-25H2,1-4H3,(H,42,46)(H,43,47)/t26?,31-,33-,35-/m0/s1
InChIKeyVEERHRAXSQYYNS-MXZSQEMBSA-N
XLogP6.20
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate (CID 121388556) is tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate is COC(=O)N[C@H](C(=O)N[C@H]1CCCC1CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate?
The InChIKey is VEERHRAXSQYYNS-MXZSQEMBSA-N. The full InChI is InChI=1S/C39H48F2N4O7S/c1-39(2,3)52-38(48)44-23-24-45(53(49,50)32-10-6-5-7-11-32)31(25-44)22-17-26-9-8-12-33(26)42-36(46)35(43-37(47)51-4)34(27-13-18-29(40)19-14-27)28-15-20-30(41)21-16-28/h5-7,10-11,13-16,18-21,26,31,33-35H,8-9,12,17,22-25H2,1-4H3,(H,42,46)(H,43,47)/t26?,31-,33-,35-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate has a molecular weight of 754.90 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 121388556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).