[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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C54H56N9O16PS — CID 44590500

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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 44590500) has the molecular formula C54H56N9O16PS and a molecular weight of 1150.13 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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 44590500
• Molecular Formula: C54H56N9O16PS
• Molecular Weight: 1150.13 g/mol
• Exact Mass: 1149.33
• 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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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(=O)Cc1cccc(NC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C54H56N9O16PS/c1-28(2)18-41(53(73)63-43(26-64)50(56)70)61-48(69)25-57-52(72)40(16-17-46(55)67)62-54(74)42(20-29-6-11-35(12-7-29)79-80(75,76)77)60-47(68)21-30-4-3-5-32(19-30)59-51(71)39-22-31(58-27-81)8-13-36(39)49-37-14-9-33(65)23-44(37)78-45-24-34(66)10-15-38(45)49/h3-15,19,22-24,28,40-43,64-65H,16-18,20-21,25-26H2,1-2H3,(H2,55,67)(H2,56,70)(H,57,72)(H,59,71)(H,60,68)(H,61,69)(H,62,74)(H,63,73)(H2,75,76,77)/t40-,41-,42-,43-/m0/s1
• InChIKey: BKWWCBCIIUQHEJ-MXGQMUSSSA-N
• XLogP: 2.36
• TPSA: 410.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.13
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 44590500) 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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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(=O)Cc1cccc(NC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is BKWWCBCIIUQHEJ-MXGQMUSSSA-N. The full InChI is InChI=1S/C54H56N9O16PS/c1-28(2)18-41(53(73)63-43(26-64)50(56)70)61-48(69)25-57-52(72)40(16-17-46(55)67)62-54(74)42(20-29-6-11-35(12-7-29)79-80(75,76)77)60-47(68)21-30-4-3-5-32(19-30)59-51(71)39-22-31(58-27-81)8-13-36(39)49-37-14-9-33(65)23-44(37)78-45-24-34(66)10-15-38(45)49/h3-15,19,22-24,28,40-43,64-65H,16-18,20-21,25-26H2,1-2H3,(H2,55,67)(H2,56,70)(H,57,72)(H,59,71)(H,60,68)(H,61,69)(H,62,74)(H,63,73)(H2,75,76,77)/t40-,41-,42-,43-/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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 1150.13 g/mol, XLogP of 2.36, 26 rotatable bonds, 12 hydrogen bond donors, and 16 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-[[2-[3-[[2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoyl]amino]phenyl]acetyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 44590500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).