tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C30H39N3O5S2 — CID 162391345

IUPACtert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCSSC1
InChIInChI=1S/C30H39N3O5S2/c1-30(2,3)38-29(36)33-26(27(34)32-20-15-17-39-40-19-20)14-8-9-16-31-28(35)37-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h4-7,10-13,20,25-26H,8-9,14-19H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/t20?,26-/m0/s1
InChIKeySWWRRCVNJFMDRG-GHZUAHJPSA-N
MW585.79 g/mol
LogP5.86
Rot. Bonds10

About tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 162391345) has the molecular formula C30H39N3O5S2 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID162391345
Molecular FormulaC30H39N3O5S2
Molecular Weight585.79 g/mol
Exact Mass585.23
IUPAC Nametert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCSSC1
InChIInChI=1S/C30H39N3O5S2/c1-30(2,3)38-29(36)33-26(27(34)32-20-15-17-39-40-19-20)14-8-9-16-31-28(35)37-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h4-7,10-13,20,25-26H,8-9,14-19H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/t20?,26-/m0/s1
InChIKeySWWRRCVNJFMDRG-GHZUAHJPSA-N
XLogP5.86
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate 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

tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
(2,3,4,5,6-pentafluorophenyl) (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 12990593
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
CID 59028995
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893
methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
CID 15138216
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 162391345) is tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCSSC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is SWWRRCVNJFMDRG-GHZUAHJPSA-N. The full InChI is InChI=1S/C30H39N3O5S2/c1-30(2,3)38-29(36)33-26(27(34)32-20-15-17-39-40-19-20)14-8-9-16-31-28(35)37-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h4-7,10-13,20,25-26H,8-9,14-19H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/t20?,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 162391345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).