(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C48H76F2N11O16P — CID 102328812

About (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 102328812) has the molecular formula C48H76F2N11O16P and a molecular weight of 1132.17 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 102328812
• Molecular Formula: C48H76F2N11O16P
• Molecular Weight: 1132.17 g/mol
• Exact Mass: 1131.52
• IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CO)C(N)=O)cc1
• InChI: InChI=1S/C48H76F2N11O16P/c1-7-25(5)38(53)45(72)60-39(26(6)8-2)46(73)56-30(18-20-37(65)66)42(69)58-32(23-36(52)64)47(74)61-21-11-12-34(61)44(71)55-29(17-19-35(51)63)41(68)57-31(43(70)59-33(24-62)40(54)67)22-27-13-15-28(16-14-27)48(49,50)78(75,76-9-3)77-10-4/h13-16,25-26,29-34,38-39,62H,7-12,17-24,53H2,1-6H3,(H2,51,63)(H2,52,64)(H2,54,67)(H,55,71)(H,56,73)(H,57,68)(H,58,69)(H,59,70)(H,60,72)(H,65,66)/t25-,26-,29-,30-,31-,32-,33-,34-,38-,39-/m0/s1
• InChIKey: AFMTVESLVZFFOV-HKEMHXCWSA-N
• XLogP: -1.65
• TPSA: 443.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.17
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 102328812) is (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CO)C(N)=O)cc1.

What is the InChIKey of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is AFMTVESLVZFFOV-HKEMHXCWSA-N. The full InChI is InChI=1S/C48H76F2N11O16P/c1-7-25(5)38(53)45(72)60-39(26(6)8-2)46(73)56-30(18-20-37(65)66)42(69)58-32(23-36(52)64)47(74)61-21-11-12-34(61)44(71)55-29(17-19-35(51)63)41(68)57-31(43(70)59-33(24-62)40(54)67)22-27-13-15-28(16-14-27)48(49,50)78(75,76-9-3)77-10-4/h13-16,25-26,29-34,38-39,62H,7-12,17-24,53H2,1-6H3,(H2,51,63)(H2,52,64)(H2,54,67)(H,55,71)(H,56,73)(H,57,68)(H,58,69)(H,59,70)(H,60,72)(H,65,66)/t25-,26-,29-,30-,31-,32-,33-,34-,38-,39-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1132.17 g/mol, XLogP of -1.65, 35 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102328812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).