(2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C59H101N7O15S — CID 139375220

About (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 139375220) has the molecular formula C59H101N7O15S and a molecular weight of 1180.56 g/mol. Its IUPAC name is (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 139375220
• Molecular Formula: C59H101N7O15S
• Molecular Weight: 1180.56 g/mol
• Exact Mass: 1179.71
• IUPAC Name: (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CCCOC1CC(C(O)NCCOCCOCCOCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NS(=O)(=O)C2CC2)OC)C(C)C)C(C)C)C=CO1
• InChI: InChI=1S/C59H101N7O15S/c1-13-28-80-50-37-44(24-29-81-50)56(69)60-25-30-77-32-34-79-35-33-78-31-27-64(9)52(40(5)6)58(71)62-51(39(3)4)59(72)65(10)53(41(7)14-2)48(75-11)38-49(67)66-26-18-21-47(66)54(76-12)42(8)55(68)61-46(36-43-19-16-15-17-20-43)57(70)63-82(73,74)45-22-23-45/h15-17,19-20,24,29,39-42,44-48,50-54,56,60,69H,13-14,18,21-23,25-28,30-38H2,1-12H3,(H,61,68)(H,62,71)(H,63,70)/t41-,42+,44?,46-,47-,48+,50?,51-,52-,53-,54+,56?/m0/s1
• InChIKey: GNFLALBKAXJUIF-BDMPBORBSA-N
• XLogP: 3.60
• TPSA: 262.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 139375220) is (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCCOC1CC(C(O)NCCOCCOCCOCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NS(=O)(=O)C2CC2)OC)C(C)C)C(C)C)C=CO1.

What is the InChIKey of (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is GNFLALBKAXJUIF-BDMPBORBSA-N. The full InChI is InChI=1S/C59H101N7O15S/c1-13-28-80-50-37-44(24-29-81-50)56(69)60-25-30-77-32-34-79-35-33-78-31-27-64(9)52(40(5)6)58(71)62-51(39(3)4)59(72)65(10)53(41(7)14-2)48(75-11)38-49(67)66-26-18-21-47(66)54(76-12)42(8)55(68)61-46(36-43-19-16-15-17-20-43)57(70)63-82(73,74)45-22-23-45/h15-17,19-20,24,29,39-42,44-48,50-54,56,60,69H,13-14,18,21-23,25-28,30-38H2,1-12H3,(H,61,68)(H,62,71)(H,63,70)/t41-,42+,44?,46-,47-,48+,50?,51-,52-,53-,54+,56?/m0/s1.

What are the key properties of (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

(2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 1180.56 g/mol, XLogP of 3.60, 40 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(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]-2-[[(2S)-2-[2-[2-[2-[2-[[hydroxy-(2-propoxy-3,4-dihydro-2H-pyran-4-yl)methyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 139375220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).