tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C49H73N5O9S — CID 170004955

IUPACtert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](N)c1cccc(OCCCCCOCCCOCCOc2cccc(C(O)c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)s3)c2)c1
InChIInChI=1S/C49H73N5O9S/c1-34(50)37-19-13-21-39(31-37)61-28-12-8-11-25-59-26-16-27-60-29-30-62-40-22-14-20-38(32-40)44(55)42-33-51-46(64-42)41-23-15-24-54(41)47(57)43(36-17-9-7-10-18-36)52-45(56)35(2)53(6)48(58)63-49(3,4)5/h13-14,19-22,31-36,41,43-44,55H,7-12,15-18,23-30,50H2,1-6H3,(H,52,56)/t34-,35+,41+,43+,44?/m1/s1
InChIKeyRKHHGIPEHJYKRO-GBJKTJMJSA-N
MW908.22 g/mol
LogP8.28
Rot. Bonds24

About tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 170004955) has the molecular formula C49H73N5O9S and a molecular weight of 908.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID170004955
Molecular FormulaC49H73N5O9S
Molecular Weight908.22 g/mol
Exact Mass907.51
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](N)c1cccc(OCCCCCOCCCOCCOc2cccc(C(O)c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)s3)c2)c1
InChIInChI=1S/C49H73N5O9S/c1-34(50)37-19-13-21-39(31-37)61-28-12-8-11-25-59-26-16-27-60-29-30-62-40-22-14-20-38(32-40)44(55)42-33-51-46(64-42)41-23-15-24-54(41)47(57)43(36-17-9-7-10-18-36)52-45(56)35(2)53(6)48(58)63-49(3,4)5/h13-14,19-22,31-36,41,43-44,55H,7-12,15-18,23-30,50H2,1-6H3,(H,52,56)/t34-,35+,41+,43+,44?/m1/s1
InChIKeyRKHHGIPEHJYKRO-GBJKTJMJSA-N
XLogP8.28
TPSA175.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.22
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 170004955) is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](N)c1cccc(OCCCCCOCCCOCCOc2cccc(C(O)c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)s3)c2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is RKHHGIPEHJYKRO-GBJKTJMJSA-N. The full InChI is InChI=1S/C49H73N5O9S/c1-34(50)37-19-13-21-39(31-37)61-28-12-8-11-25-59-26-16-27-60-29-30-62-40-22-14-20-38(32-40)44(55)42-33-51-46(64-42)41-23-15-24-54(41)47(57)43(36-17-9-7-10-18-36)52-45(56)35(2)53(6)48(58)63-49(3,4)5/h13-14,19-22,31-36,41,43-44,55H,7-12,15-18,23-30,50H2,1-6H3,(H,52,56)/t34-,35+,41+,43+,44?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 908.22 g/mol, XLogP of 8.28, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[[3-[2-[3-[5-[3-[(1R)-1-aminoethyl]phenoxy]pentoxy]propoxy]ethoxy]phenyl]-hydroxymethyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170004955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).