tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H59N5O7S — CID 59066953

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCNC(=O)C1CCCN1C(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H59N5O7S/c1-11-33-28(40)24-13-12-15-37(24)30(42)21(6)18-25(38)23(17-19(2)3)35-27(39)22(14-16-45-10)34-29(41)26(20(4)5)36-31(43)44-32(7,8)9/h19-26,38H,11-18H2,1-10H3,(H,33,40)(H,34,41)(H,35,39)(H,36,43)/t21-,22+,23+,24?,25+,26+/m1/s1
InChIKeyGGOMBRMEJGVVES-AHHKKWIBSA-N
MW657.92 g/mol
LogP2.82
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59066953) has the molecular formula C32H59N5O7S and a molecular weight of 657.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59066953
Molecular FormulaC32H59N5O7S
Molecular Weight657.92 g/mol
Exact Mass657.41
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCNC(=O)C1CCCN1C(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H59N5O7S/c1-11-33-28(40)24-13-12-15-37(24)30(42)21(6)18-25(38)23(17-19(2)3)35-27(39)22(14-16-45-10)34-29(41)26(20(4)5)36-31(43)44-32(7,8)9/h19-26,38H,11-18H2,1-10H3,(H,33,40)(H,34,41)(H,35,39)(H,36,43)/t21-,22+,23+,24?,25+,26+/m1/s1
InChIKeyGGOMBRMEJGVVES-AHHKKWIBSA-N
XLogP2.82
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.92
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59066953) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCNC(=O)C1CCCN1C(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GGOMBRMEJGVVES-AHHKKWIBSA-N. The full InChI is InChI=1S/C32H59N5O7S/c1-11-33-28(40)24-13-12-15-37(24)30(42)21(6)18-25(38)23(17-19(2)3)35-27(39)22(14-16-45-10)34-29(41)26(20(4)5)36-31(43)44-32(7,8)9/h19-26,38H,11-18H2,1-10H3,(H,33,40)(H,34,41)(H,35,39)(H,36,43)/t21-,22+,23+,24?,25+,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 657.92 g/mol, XLogP of 2.82, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59066953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).