[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate

C61H93N8O13P — CID 176763374

About [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate (PubChem CID 176763374) has the molecular formula C61H93N8O13P and a molecular weight of 1177.43 g/mol. Its IUPAC name is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate
• PubChem CID: 176763374
• Molecular Formula: C61H93N8O13P
• Molecular Weight: 1177.43 g/mol
• Exact Mass: 1176.66
• IUPAC Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate
• SMILES: CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(COP(=O)(O)O[C@@H](c2ccccc2)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc1
• InChI: InChI=1S/C61H93N8O13P/c1-15-40(7)55(68(12)61(76)53(38(3)4)66-60(75)54(39(5)6)67(10)11)49(79-13)35-52(72)69-33-23-28-48(69)56(80-14)41(8)58(73)63-42(9)57(45-26-21-18-22-27-45)82-83(77,78)81-37-44-29-31-46(32-30-44)64-51(71)36-62-59(74)47(65-50(70)16-2)34-43-24-19-17-20-25-43/h17-22,24-27,29-32,38-42,47-49,53-57H,15-16,23,28,33-37H2,1-14H3,(H,62,74)(H,63,73)(H,64,71)(H,65,70)(H,66,75)(H,77,78)/t40-,41+,42+,47-,48-,49+,53-,54-,55-,56+,57+/m0/s1
• InChIKey: KFHDLJJGNISRHZ-MSOYVRNRSA-N
• XLogP: 6.41
• TPSA: 263.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1177.43
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate?

The IUPAC name of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate (CID 176763374) is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate.

What is the SMILES notation for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate?

The canonical SMILES for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate is CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(COP(=O)(O)O[C@@H](c2ccccc2)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc1.

What is the InChIKey of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate?

The InChIKey is KFHDLJJGNISRHZ-MSOYVRNRSA-N. The full InChI is InChI=1S/C61H93N8O13P/c1-15-40(7)55(68(12)61(76)53(38(3)4)66-60(75)54(39(5)6)67(10)11)49(79-13)35-52(72)69-33-23-28-48(69)56(80-14)41(8)58(73)63-42(9)57(45-26-21-18-22-27-45)82-83(77,78)81-37-44-29-31-46(32-30-44)64-51(71)36-62-59(74)47(65-50(70)16-2)34-43-24-19-17-20-25-43/h17-22,24-27,29-32,38-42,47-49,53-57H,15-16,23,28,33-37H2,1-14H3,(H,62,74)(H,63,73)(H,64,71)(H,65,70)(H,66,75)(H,77,78)/t40-,41+,42+,47-,48-,49+,53-,54-,55-,56+,57+/m0/s1.

What are the key properties of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate?

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate has a molecular weight of 1177.43 g/mol, XLogP of 6.41, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate is sourced from PubChem (CID 176763374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).