diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate

C52H82N11O18PS2 — CID 155466744

About diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate

diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate (PubChem CID 155466744) has the molecular formula C52H82N11O18PS2 and a molecular weight of 1244.39 g/mol. Its IUPAC name is diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

• Compound Name: diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate
• PubChem CID: 155466744
• Molecular Formula: C52H82N11O18PS2
• Molecular Weight: 1244.39 g/mol
• Exact Mass: 1243.50
• IUPAC Name: diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate
• SMILES: CCOP(=O)(OCC)OC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
• InChI: InChI=1S/C52H82N11O18PS2/c1-10-29(6)42-49(74)56-32(19-20-39(53)65)44(69)58-35(24-40(54)66)45(70)60-37(27-84-83-26-36(61-51(76)80-52(7,8)9)47(72)57-34(46(71)62-42)23-30-15-17-31(64)18-16-30)50(75)63-21-13-14-38(63)48(73)59-33(22-28(4)5)43(68)55-25-41(67)81-82(77,78-11-2)79-12-3/h15-18,28-29,32-38,42,64H,10-14,19-27H2,1-9H3,(H2,53,65)(H2,54,66)(H,55,68)(H,56,74)(H,57,72)(H,58,69)(H,59,73)(H,60,70)(H,61,76)(H,62,71)/t29-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1
• InChIKey: SXCKBSFROMSWBE-UMONIOLISA-N
• XLogP: 0.20
• TPSA: 430.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.39
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate?

The IUPAC name of diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate (CID 155466744) is diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate.

What is the SMILES notation for diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate?

The canonical SMILES for diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate is CCOP(=O)(OCC)OC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1.

What is the InChIKey of diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate?

The InChIKey is SXCKBSFROMSWBE-UMONIOLISA-N. The full InChI is InChI=1S/C52H82N11O18PS2/c1-10-29(6)42-49(74)56-32(19-20-39(53)65)44(69)58-35(24-40(54)66)45(70)60-37(27-84-83-26-36(61-51(76)80-52(7,8)9)47(72)57-34(46(71)62-42)23-30-15-17-31(64)18-16-30)50(75)63-21-13-14-38(63)48(73)59-33(22-28(4)5)43(68)55-25-41(67)81-82(77,78-11-2)79-12-3/h15-18,28-29,32-38,42,64H,10-14,19-27H2,1-9H3,(H2,53,65)(H2,54,66)(H,55,68)(H,56,74)(H,57,72)(H,58,69)(H,59,73)(H,60,70)(H,61,76)(H,62,71)/t29-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1.

What are the key properties of diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate?

diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate has a molecular weight of 1244.39 g/mol, XLogP of 0.20, 23 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for diethoxyphosphoryl 2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 155466744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).