tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C39H50N3O7P — CID 70832845

IUPACtert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)N1CCC[C@H]1P1OC2C3CC(CC2(C)O1)C3(C)C
InChIInChI=1S/C39H50N3O7P/c1-37(2,3)47-36(45)42-21-24(40-35(44)46-22-29-27-14-9-7-12-25(27)26-13-8-10-15-28(26)29)19-31(42)34(43)41-17-11-16-32(41)50-48-33-30-18-23(38(30,4)5)20-39(33,6)49-50/h7-10,12-15,23-24,29-33H,11,16-22H2,1-6H3,(H,40,44)/t23?,24-,30?,31+,32-,33?,39?,50?/m1/s1
InChIKeyXFLCPPSYWSYADE-CZXFWNRMSA-N
MW703.82 g/mol
LogP7.40
Rot. Bonds5

About tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 70832845) has the molecular formula C39H50N3O7P and a molecular weight of 703.82 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID70832845
Molecular FormulaC39H50N3O7P
Molecular Weight703.82 g/mol
Exact Mass703.34
IUPAC Nametert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)N1CCC[C@H]1P1OC2C3CC(CC2(C)O1)C3(C)C
InChIInChI=1S/C39H50N3O7P/c1-37(2,3)47-36(45)42-21-24(40-35(44)46-22-29-27-14-9-7-12-25(27)26-13-8-10-15-28(26)29)19-31(42)34(43)41-17-11-16-32(41)50-48-33-30-18-23(38(30,4)5)20-39(33,6)49-50/h7-10,12-15,23-24,29-33H,11,16-22H2,1-6H3,(H,40,44)/t23?,24-,30?,31+,32-,33?,39?,50?/m1/s1
InChIKeyXFLCPPSYWSYADE-CZXFWNRMSA-N
XLogP7.40
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-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

tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70832844
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 77431489
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
9H-fluoren-9-ylmethyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 176610864
(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 171598189
tert-butyl (2R)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 163320962
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 169025254

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 70832845) is tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)N1CCC[C@H]1P1OC2C3CC(CC2(C)O1)C3(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is XFLCPPSYWSYADE-CZXFWNRMSA-N. The full InChI is InChI=1S/C39H50N3O7P/c1-37(2,3)47-36(45)42-21-24(40-35(44)46-22-29-27-14-9-7-12-25(27)26-13-8-10-15-28(26)29)19-31(42)34(43)41-17-11-16-32(41)50-48-33-30-18-23(38(30,4)5)20-39(33,6)49-50/h7-10,12-15,23-24,29-33H,11,16-22H2,1-6H3,(H,40,44)/t23?,24-,30?,31+,32-,33?,39?,50?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 703.82 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70832845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).