benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

C37H52N7O13P — CID 24768132

About benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (PubChem CID 24768132) has the molecular formula C37H52N7O13P and a molecular weight of 833.83 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
• PubChem CID: 24768132
• Molecular Formula: C37H52N7O13P
• Molecular Weight: 833.83 g/mol
• Exact Mass: 833.34
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O
• InChI: InChI=1S/C37H52N7O13P/c1-21(2)18-28(36(51)44-17-7-10-29(44)35(50)40-26(15-16-30(38)46)33(48)43-31(22(3)45)32(39)47)41-34(49)27(42-37(52)56-20-24-8-5-4-6-9-24)19-23-11-13-25(14-12-23)57-58(53,54)55/h4-6,8-9,11-14,21-22,26-29,31,45H,7,10,15-20H2,1-3H3,(H2,38,46)(H2,39,47)(H,40,50)(H,41,49)(H,42,52)(H,43,48)(H2,53,54,55)/t22?,26-,27-,28-,29-,31-/m0/s1
• InChIKey: FAJWFKWBHUJFGG-PWUYGBDUSA-N
• XLogP: -0.38
• TPSA: 319.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.83
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (CID 24768132) is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

The InChIKey is FAJWFKWBHUJFGG-PWUYGBDUSA-N. The full InChI is InChI=1S/C37H52N7O13P/c1-21(2)18-28(36(51)44-17-7-10-29(44)35(50)40-26(15-16-30(38)46)33(48)43-31(22(3)45)32(39)47)41-34(49)27(42-37(52)56-20-24-8-5-4-6-9-24)19-23-11-13-25(14-12-23)57-58(53,54)55/h4-6,8-9,11-14,21-22,26-29,31,45H,7,10,15-20H2,1-3H3,(H2,38,46)(H2,39,47)(H,40,50)(H,41,49)(H,42,52)(H,43,48)(H2,53,54,55)/t22?,26-,27-,28-,29-,31-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate has a molecular weight of 833.83 g/mol, XLogP of -0.38, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 24768132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).