tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C41H63N5O9 — CID 15385453

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 15385453) has the molecular formula C41H63N5O9 and a molecular weight of 769.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 15385453
• Molecular Formula: C41H63N5O9
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.46
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)NCCCCCC(=O)NCCO)cc1
• InChI: InChI=1S/C41H63N5O9/c1-28(2)24-34(46(6)39(52)33(45-40(53)55-41(3,4)5)26-30-17-19-31(54-7)20-18-30)38(51)44-32(25-29-14-10-8-11-15-29)35(48)27-37(50)42-21-13-9-12-16-36(49)43-22-23-47/h8,10-11,14-15,17-20,28,32-35,47-48H,9,12-13,16,21-27H2,1-7H3,(H,42,50)(H,43,49)(H,44,51)(H,45,53)/t32-,33-,34-,35-/m0/s1
• InChIKey: GRFGSCSFJIOXGE-BBACVFHCSA-N
• XLogP: 3.27
• TPSA: 195.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 15385453) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)NCCCCCC(=O)NCCO)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is GRFGSCSFJIOXGE-BBACVFHCSA-N. The full InChI is InChI=1S/C41H63N5O9/c1-28(2)24-34(46(6)39(52)33(45-40(53)55-41(3,4)5)26-30-17-19-31(54-7)20-18-30)38(51)44-32(25-29-14-10-8-11-15-29)35(48)27-37(50)42-21-13-9-12-16-36(49)43-22-23-47/h8,10-11,14-15,17-20,28,32-35,47-48H,9,12-13,16,21-27H2,1-7H3,(H,42,50)(H,43,49)(H,44,51)(H,45,53)/t32-,33-,34-,35-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 769.98 g/mol, XLogP of 3.27, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15385453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).