(2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C45H75N5O10S — CID 158600501

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158600501) has the molecular formula C45H75N5O10S and a molecular weight of 878.19 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 158600501
• Molecular Formula: C45H75N5O10S
• Molecular Weight: 878.19 g/mol
• Exact Mass: 877.52
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](ON)C[C@H]1[C@H](OC)[C@@H](C)C(=O)C[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)C(C)C
• InChI: InChI=1S/C45H75N5O10S/c1-13-29(6)42(49(10)45(55)35(27(2)3)24-38(52)41(28(4)5)48(8)9)39(58-11)25-40(53)50-26-33(60-46)23-36(50)43(59-12)30(7)37(51)22-32(21-31-17-15-14-16-18-31)44(54)47-61(56,57)34-19-20-34/h14-18,27-30,32-36,39,41-43H,13,19-26,46H2,1-12H3,(H,47,54)/t29-,30-,32+,33+,35-,36-,39+,41-,42-,43+/m0/s1
• InChIKey: IIRMDWLBXPKWBC-QFBUTPDRSA-N
• XLogP: 4.02
• TPSA: 194.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.19
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 158600501) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](ON)C[C@H]1[C@H](OC)[C@@H](C)C(=O)C[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)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is IIRMDWLBXPKWBC-QFBUTPDRSA-N. The full InChI is InChI=1S/C45H75N5O10S/c1-13-29(6)42(49(10)45(55)35(27(2)3)24-38(52)41(28(4)5)48(8)9)39(58-11)25-40(53)50-26-33(60-46)23-36(50)43(59-12)30(7)37(51)22-32(21-31-17-15-14-16-18-31)44(54)47-61(56,57)34-19-20-34/h14-18,27-30,32-36,39,41-43H,13,19-26,46H2,1-12H3,(H,47,54)/t29-,30-,32+,33+,35-,36-,39+,41-,42-,43+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 878.19 g/mol, XLogP of 4.02, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-4-aminooxy-2-[(1R,2R,5R)-5-benzyl-6-(cyclopropylsulfonylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 158600501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).