N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide

C54H92ClFN6O12 — CID 129313143

About N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide

N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide (PubChem CID 129313143) has the molecular formula C54H92ClFN6O12 and a molecular weight of 1071.81 g/mol. Its IUPAC name is N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide.

Molecular Properties

• Compound Name: N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide
• PubChem CID: 129313143
• Molecular Formula: C54H92ClFN6O12
• Molecular Weight: 1071.81 g/mol
• Exact Mass: 1070.64
• IUPAC Name: N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide
• SMILES: C=N/C(=C\N(N)[C@H](CF)[C@H](OC)c1ccc(NC(=O)CCl)cc1)CCN(C)[C@@H]1C[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)O[C@H](C)C1
• InChI: InChI=1S/C54H92ClFN6O12/c1-16-43-54(10,67)49(64)37(7)61(13)30-32(2)25-53(9,66)50(35(5)47(36(6)51(65)72-43)73-46-27-52(8,69-15)26-34(4)71-46)74-45-24-41(23-33(3)70-45)60(12)22-21-40(58-11)31-62(57)42(29-56)48(68-14)38-17-19-39(20-18-38)59-44(63)28-55/h17-20,31-37,41-43,45-50,64,66-67H,11,16,21-30,57H2,1-10,12-15H3,(H,59,63)/b40-31-/t32-,33-,34+,35+,36-,37-,41+,42-,43-,45+,46+,47+,48-,49-,50-,52+,53-,54-/m1/s1
• InChIKey: MXTMFBLJTMQKPU-NPUWFMIXSA-N
• XLogP: 6.34
• TPSA: 219.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.81
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide?

The IUPAC name of N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide (CID 129313143) is N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide.

What is the SMILES notation for N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide?

The canonical SMILES for N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide is C=N/C(=C\N(N)[C@H](CF)[C@H](OC)c1ccc(NC(=O)CCl)cc1)CCN(C)[C@@H]1C[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)O[C@H](C)C1.

What is the InChIKey of N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide?

The InChIKey is MXTMFBLJTMQKPU-NPUWFMIXSA-N. The full InChI is InChI=1S/C54H92ClFN6O12/c1-16-43-54(10,67)49(64)37(7)61(13)30-32(2)25-53(9,66)50(35(5)47(36(6)51(65)72-43)73-46-27-52(8,69-15)26-34(4)71-46)74-45-24-41(23-33(3)70-45)60(12)22-21-40(58-11)31-62(57)42(29-56)48(68-14)38-17-19-39(20-18-38)59-44(63)28-55/h17-20,31-37,41-43,45-50,64,66-67H,11,16,21-30,57H2,1-10,12-15H3,(H,59,63)/b40-31-/t32-,33-,34+,35+,36-,37-,41+,42-,43-,45+,46+,47+,48-,49-,50-,52+,53-,54-/m1/s1.

What are the key properties of N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide?

N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide has a molecular weight of 1071.81 g/mol, XLogP of 6.34, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide is sourced from PubChem (CID 129313143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).