2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C30H53N5O4S4 — CID 178108062

IUPAC2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCCCC[C@H](CC)CSSCCOC(=O)Nc1nccc(N2CC[C@@H](NC(=O)OCCSSC[C@@H](CC)CCCC)C2)n1
InChIInChI=1S/C30H53N5O4S4/c1-5-9-11-24(7-3)22-42-40-19-17-38-29(36)32-26-14-16-35(21-26)27-13-15-31-28(33-27)34-30(37)39-18-20-41-43-23-25(8-4)12-10-6-2/h13,15,24-26H,5-12,14,16-23H2,1-4H3,(H,32,36)(H,31,33,34,37)/t24-,25-,26+/m0/s1
InChIKeyYQJJIIJIPPCRLG-KKUQBAQOSA-N
MW676.05 g/mol
LogP8.53
Rot. Bonds23

About 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 178108062) has the molecular formula C30H53N5O4S4 and a molecular weight of 676.05 g/mol. Its IUPAC name is 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID178108062
Molecular FormulaC30H53N5O4S4
Molecular Weight676.05 g/mol
Exact Mass675.30
IUPAC Name2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCCCC[C@H](CC)CSSCCOC(=O)Nc1nccc(N2CC[C@@H](NC(=O)OCCSSC[C@@H](CC)CCCC)C2)n1
InChIInChI=1S/C30H53N5O4S4/c1-5-9-11-24(7-3)22-42-40-19-17-38-29(36)32-26-14-16-35(21-26)27-13-15-31-28(33-27)34-30(37)39-18-20-41-43-23-25(8-4)12-10-6-2/h13,15,24-26H,5-12,14,16-23H2,1-4H3,(H,32,36)(H,31,33,34,37)/t24-,25-,26+/m0/s1
InChIKeyYQJJIIJIPPCRLG-KKUQBAQOSA-N
XLogP8.53
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.05
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 178108062) is 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CCCC[C@H](CC)CSSCCOC(=O)Nc1nccc(N2CC[C@@H](NC(=O)OCCSSC[C@@H](CC)CCCC)C2)n1.
What is the InChIKey of 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is YQJJIIJIPPCRLG-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H53N5O4S4/c1-5-9-11-24(7-3)22-42-40-19-17-38-29(36)32-26-14-16-35(21-26)27-13-15-31-28(33-27)34-30(37)39-18-20-41-43-23-25(8-4)12-10-6-2/h13,15,24-26H,5-12,14,16-23H2,1-4H3,(H,32,36)(H,31,33,34,37)/t24-,25-,26+/m0/s1.
What are the key properties of 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 676.05 g/mol, XLogP of 8.53, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 178108062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).