3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid

C63H96N6O17S — CID 153093989

About 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid

3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid (PubChem CID 153093989) has the molecular formula C63H96N6O17S and a molecular weight of 1241.55 g/mol. Its IUPAC name is 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid
• PubChem CID: 153093989
• Molecular Formula: C63H96N6O17S
• Molecular Weight: 1241.55 g/mol
• Exact Mass: 1240.66
• IUPAC Name: 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)C(C)C
• InChI: InChI=1S/C63H96N6O17S/c1-13-41(6)57(53(82-11)37-54(72)69-29-17-20-51(69)58(83-12)43(8)60(76)65-50(35-44-18-15-14-16-19-44)61(77)66-87(80,81)48-25-26-48)67(9)62(78)49(39(2)3)36-52(71)56(40(4)5)68(10)63(79)86-38-45-21-23-46(24-22-45)64-59(75)42(7)34-47(70)27-30-84-32-33-85-31-28-55(73)74/h14-16,18-19,21-24,39-43,48-51,53,56-58H,13,17,20,25-38H2,1-12H3,(H,64,75)(H,65,76)(H,66,77)(H,73,74)/t41-,42+,43+,49-,50-,51-,53+,56-,57-,58+/m0/s1
• InChIKey: VPSRPKBWIOBWTC-PGZOCFNBSA-N
• XLogP: 6.20
• TPSA: 299.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid (CID 153093989) is 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)C(C)C.

What is the InChIKey of 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?

The InChIKey is VPSRPKBWIOBWTC-PGZOCFNBSA-N. The full InChI is InChI=1S/C63H96N6O17S/c1-13-41(6)57(53(82-11)37-54(72)69-29-17-20-51(69)58(83-12)43(8)60(76)65-50(35-44-18-15-14-16-19-44)61(77)66-87(80,81)48-25-26-48)67(9)62(78)49(39(2)3)36-52(71)56(40(4)5)68(10)63(79)86-38-45-21-23-46(24-22-45)64-59(75)42(7)34-47(70)27-30-84-32-33-85-31-28-55(73)74/h14-16,18-19,21-24,39-43,48-51,53,56-58H,13,17,20,25-38H2,1-12H3,(H,64,75)(H,65,76)(H,66,77)(H,73,74)/t41-,42+,43+,49-,50-,51-,53+,56-,57-,58+/m0/s1.

What are the key properties of 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?

3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid has a molecular weight of 1241.55 g/mol, XLogP of 6.20, 39 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid is sourced from PubChem (CID 153093989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).