tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H62N6O8S — CID 59066988

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-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,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59066988) has the molecular formula C33H62N6O8S and a molecular weight of 702.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59066988
• Molecular Formula: C33H62N6O8S
• Molecular Weight: 702.96 g/mol
• Exact Mass: 702.43
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)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)C(C)C
• InChI: InChI=1S/C33H62N6O8S/c1-12-35-30(44)26(19(4)5)38-28(42)21(17-25(34)41)16-24(40)23(15-18(2)3)37-29(43)22(13-14-48-11)36-31(45)27(20(6)7)39-32(46)47-33(8,9)10/h18-24,26-27,40H,12-17H2,1-11H3,(H2,34,41)(H,35,44)(H,36,45)(H,37,43)(H,38,42)(H,39,46)/t21-,22-,23-,24-,26-,27-/m0/s1
• InChIKey: HQDHGRNMLLEIGG-ZLQWOROUSA-N
• XLogP: 1.82
• TPSA: 218.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.96
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-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,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59066988) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-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,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-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,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)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)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HQDHGRNMLLEIGG-ZLQWOROUSA-N. The full InChI is InChI=1S/C33H62N6O8S/c1-12-35-30(44)26(19(4)5)38-28(42)21(17-25(34)41)16-24(40)23(15-18(2)3)37-29(43)22(13-14-48-11)36-31(45)27(20(6)7)39-32(46)47-33(8,9)10/h18-24,26-27,40H,12-17H2,1-11H3,(H2,34,41)(H,35,44)(H,36,45)(H,37,43)(H,38,42)(H,39,46)/t21-,22-,23-,24-,26-,27-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-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,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 702.96 g/mol, XLogP of 1.82, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59066988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).