(2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide

C₆₇H₁₀₈N₈O₁₄ — CID 160866318

About (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide

(2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide (PubChem CID 160866318) has the molecular formula C₆₇H₁₀₈N₈O₁₄ and a molecular weight of 1249.64 g/mol. Its IUPAC name is (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide
• PubChem CID: 160866318
• Molecular Formula: C₆₇H₁₀₈N₈O₁₄
• Molecular Weight: 1249.64 g/mol
• Exact Mass: 1248.80
• IUPAC Name: (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)COc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCON)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C67H108N8O14/c1-15-44(8)62(56(86-13)39-58(80)75-34-23-27-52(75)64(87-14)46(10)53(76)36-45(9)63(82)47-24-18-16-19-25-47)74(12)66(84)51(41(2)3)38-55(78)61(43(6)7)73(11)59(81)40-88-50-31-29-49(30-32-50)71-65(83)48(26-22-33-70-67(68)85)37-54(77)60(42(4)5)72-57(79)28-20-17-21-35-89-69/h16,18-19,24-25,29-32,41-46,48,51-52,56,60-64,82H,15,17,20-23,26-28,33-40,69H2,1-14H3,(H,71,83)(H,72,79)(H3,68,70,85)/t44-,45-,46-,48?,51-,52-,56+,60-,61-,62-,63+,64+/m0/s1
• InChIKey: SLDWHWFALFXXKO-RWELGPGMSA-N
• XLogP: 7.58
• TPSA: 308.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.64
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide (CID 160866318) is (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)COc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCON)C(C)C)cc1)C(C)C.

What is the InChIKey of (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide?

The InChIKey is SLDWHWFALFXXKO-RWELGPGMSA-N. The full InChI is InChI=1S/C67H108N8O14/c1-15-44(8)62(56(86-13)39-58(80)75-34-23-27-52(75)64(87-14)46(10)53(76)36-45(9)63(82)47-24-18-16-19-25-47)74(12)66(84)51(41(2)3)38-55(78)61(43(6)7)73(11)59(81)40-88-50-31-29-49(30-32-50)71-65(83)48(26-22-33-70-67(68)85)37-54(77)60(42(4)5)72-57(79)28-20-17-21-35-89-69/h16,18-19,24-25,29-32,41-46,48,51-52,56,60-64,82H,15,17,20-23,26-28,33-40,69H2,1-14H3,(H,71,83)(H,72,79)(H3,68,70,85)/t44-,45-,46-,48?,51-,52-,56+,60-,61-,62-,63+,64+/m0/s1.

What are the key properties of (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide?

(2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide has a molecular weight of 1249.64 g/mol, XLogP of 7.58, 42 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 160866318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160866318 — identifiers, structure, computed properties (public domain)

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