tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane

C32H56N4O6S — CID 142241106

About tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane

tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane (PubChem CID 142241106) has the molecular formula C32H56N4O6S and a molecular weight of 624.89 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane
• PubChem CID: 142241106
• Molecular Formula: C32H56N4O6S
• Molecular Weight: 624.89 g/mol
• Exact Mass: 624.39
• IUPAC Name: tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane
• SMILES: CC.CC[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H50N4O6S.C2H6/c1-9-22(27(37)31-17-21-13-11-10-12-14-21)32-26(36)20(4)16-25(35)23(15-19(2)3)33-28(38)24(18-41-8)34-29(39)40-30(5,6)7;1-2/h10-14,19-20,22-25,35H,9,15-18H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)(H,34,39);1-2H3/t20-,22+,23+,24+,25+;/m1./s1
• InChIKey: XXYMPAFXDCRCDS-AXJOLAQLSA-N
• XLogP: 4.40
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.89
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane?

The IUPAC name of tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane (CID 142241106) is tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane is CC.CC[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane?

The InChIKey is XXYMPAFXDCRCDS-AXJOLAQLSA-N. The full InChI is InChI=1S/C30H50N4O6S.C2H6/c1-9-22(27(37)31-17-21-13-11-10-12-14-21)32-26(36)20(4)16-25(35)23(15-19(2)3)33-28(38)24(18-41-8)34-29(39)40-30(5,6)7;1-2/h10-14,19-20,22-25,35H,9,15-18H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)(H,34,39);1-2H3/t20-,22+,23+,24+,25+;/m1./s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane?

tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane has a molecular weight of 624.89 g/mol, XLogP of 4.40, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane is sourced from PubChem (CID 142241106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).