[4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate

C46H51N8O16PS — CID 25258119

About [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 25258119) has the molecular formula C46H51N8O16PS and a molecular weight of 1034.99 g/mol. Its IUPAC name is [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 25258119
• Molecular Formula: C46H51N8O16PS
• Molecular Weight: 1034.99 g/mol
• Exact Mass: 1034.29
• IUPAC Name: [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C46H51N8O16PS/c1-22(2)15-33(42(62)53-35(21-55)40(48)60)51-39(59)20-49-41(61)32(13-14-38(47)58)52-43(63)34(16-23-3-8-27(9-4-23)70-71(65,66)67)54-45(72)50-24-5-10-29-28(17-24)44(64)69-46(29)30-11-6-25(56)18-36(30)68-37-19-26(57)7-12-31(37)46/h3-12,17-19,22,32-35,55-57H,13-16,20-21H2,1-2H3,(H2,47,58)(H2,48,60)(H,49,61)(H,51,59)(H,52,63)(H,53,62)(H2,50,54,72)(H2,65,66,67)/t32-,33-,34-,35-/m0/s1
• InChIKey: SXLZEJLXFOXZHR-BBACVFHCSA-N
• XLogP: 0.39
• TPSA: 389.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.99
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 25258119) is [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is SXLZEJLXFOXZHR-BBACVFHCSA-N. The full InChI is InChI=1S/C46H51N8O16PS/c1-22(2)15-33(42(62)53-35(21-55)40(48)60)51-39(59)20-49-41(61)32(13-14-38(47)58)52-43(63)34(16-23-3-8-27(9-4-23)70-71(65,66)67)54-45(72)50-24-5-10-29-28(17-24)44(64)69-46(29)30-11-6-25(56)18-36(30)68-37-19-26(57)7-12-31(37)46/h3-12,17-19,22,32-35,55-57H,13-16,20-21H2,1-2H3,(H2,47,58)(H2,48,60)(H,49,61)(H,51,59)(H,52,63)(H,53,62)(H2,50,54,72)(H2,65,66,67)/t32-,33-,34-,35-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 1034.99 g/mol, XLogP of 0.39, 21 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 25258119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).