tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)

C140H225N21O27S3 — CID 159421137

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate) (PubChem CID 159421137) has the molecular formula C140H225N21O27S3 and a molecular weight of 2730.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate).

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)
• PubChem CID: 159421137
• Molecular Formula: C140H225N21O27S3
• Molecular Weight: 2730.66 g/mol
• Exact Mass: 2728.60
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1.CSC[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1.CSC[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C37H64N6O7S.C35H59N5O8.2C34H51N5O6S/c1-22(2)18-28(41-34(47)27(15-17-51-11)40-35(48)31(24(5)6)43-36(49)50-37(8,9)10)30(44)20-25(7)32(45)42-29(19-23(3)4)33(46)39-21-26-14-12-13-16-38-26;1-20(2)16-25(37-31(44)26(19-41)38-33(46)29(22(5)6)40-34(47)48-35(8,9)10)27(42)17-23(7)30(43)39-28(21(3)4)32(45)36-18-24-14-12-11-13-15-24;2*1-22(2)16-27(37-33(43)29(21-46-6)39-34(44)45-20-26-12-14-35-15-13-26)30(40)18-24(5)31(41)38-28(17-23(3)4)32(42)36-19-25-10-8-7-9-11-25/h12-14,16,22-25,27-31,44H,15,17-21H2,1-11H3,(H,39,46)(H,40,48)(H,41,47)(H,42,45)(H,43,49);11-15,20-23,25-29,41-42H,16-19H2,1-10H3,(H,36,45)(H,37,44)(H,38,46)(H,39,43)(H,40,47);2*7-15,22-24,27-30,40H,16-21H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)(H,39,44)/t25-,27+,28+,29+,30+,31+;23-,25+,26+,27+,28+,29+;2*24-,27+,28+,29+,30+/m1111/s1
• InChIKey: LPTYMPZYKMWZCJ-WJMYNXOSSA-N
• XLogP: 13.93
• TPSA: 700.54 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 33
• Rotatable Bonds: 77
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2730.66
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate) (CID 159421137) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate).

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate) is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1.CSC[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1.CSC[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)?

The InChIKey is LPTYMPZYKMWZCJ-WJMYNXOSSA-N. The full InChI is InChI=1S/C37H64N6O7S.C35H59N5O8.2C34H51N5O6S/c1-22(2)18-28(41-34(47)27(15-17-51-11)40-35(48)31(24(5)6)43-36(49)50-37(8,9)10)30(44)20-25(7)32(45)42-29(19-23(3)4)33(46)39-21-26-14-12-13-16-38-26;1-20(2)16-25(37-31(44)26(19-41)38-33(46)29(22(5)6)40-34(47)48-35(8,9)10)27(42)17-23(7)30(43)39-28(21(3)4)32(45)36-18-24-14-12-11-13-15-24;2*1-22(2)16-27(37-33(43)29(21-46-6)39-34(44)45-20-26-12-14-35-15-13-26)30(40)18-24(5)31(41)38-28(17-23(3)4)32(42)36-19-25-10-8-7-9-11-25/h12-14,16,22-25,27-31,44H,15,17-21H2,1-11H3,(H,39,46)(H,40,48)(H,41,47)(H,42,45)(H,43,49);11-15,20-23,25-29,41-42H,16-19H2,1-10H3,(H,36,45)(H,37,44)(H,38,46)(H,39,43)(H,40,47);2*7-15,22-24,27-30,40H,16-21H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)(H,39,44)/t25-,27+,28+,29+,30+,31+;23-,25+,26+,27+,28+,29+;2*24-,27+,28+,29+,30+/m1111/s1.

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

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate) has a molecular weight of 2730.66 g/mol, XLogP of 13.93, 77 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate) is sourced from PubChem (CID 159421137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).