(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane

C94H137N9O16 — CID 160704628

About (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane

(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane (PubChem CID 160704628) has the molecular formula C94H137N9O16 and a molecular weight of 1649.18 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane.

Molecular Properties

• Compound Name: (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane
• PubChem CID: 160704628
• Molecular Formula: C94H137N9O16
• Molecular Weight: 1649.18 g/mol
• Exact Mass: 1648.02
• IUPAC Name: (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane
• SMILES: C.CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CN)O1)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2)O1)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C
• InChI: InChI=1S/C67H91N7O12.C26H42N2O4.CH4/c1-42(2)22-31-61(77)73-57-34-45(6)59(85-46(57)7)30-24-44(5)23-29-50-36-67(41-84-67)37-51(86-50)38-71-66(81)82-39-47-25-27-49(28-26-47)72-63(78)48(16-15-33-69-64(68)79)35-58(75)62(43(3)4)74-60(76)21-9-8-14-32-70-65(80)83-40-56-54-19-12-10-17-52(54)53-18-11-13-20-55(53)56;1-17(2)6-11-25(29)28-23-12-19(4)24(31-20(23)5)10-8-18(3)7-9-21-13-26(16-30-26)14-22(15-27)32-21;/h10-13,17-20,22-29,31,42-43,45-46,48,50-51,56-57,59,62H,8-9,14-16,21,30,32-41H2,1-7H3,(H,70,80)(H,71,81)(H,72,78)(H,73,77)(H,74,76)(H3,68,69,79);6-9,11,17,19-24H,10,12-16,27H2,1-5H3,(H,28,29);1H4/b29-23+,31-22-,44-24+;9-7+,11-6-,18-8+;/t45-,46+,48+,50+,51-,57+,59-,62-,67+;19-,20+,21+,22-,23+,24-,26+;/m00./s1
• InChIKey: RRBGSSPSJQVMHR-VFSNGMQOSA-N
• XLogP: 14.14
• TPSA: 353.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1649.18
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane?

The IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane (CID 160704628) is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane.

What is the SMILES notation for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane?

The canonical SMILES for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane is C.CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CN)O1)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2)O1)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.

What is the InChIKey of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane?

The InChIKey is RRBGSSPSJQVMHR-VFSNGMQOSA-N. The full InChI is InChI=1S/C67H91N7O12.C26H42N2O4.CH4/c1-42(2)22-31-61(77)73-57-34-45(6)59(85-46(57)7)30-24-44(5)23-29-50-36-67(41-84-67)37-51(86-50)38-71-66(81)82-39-47-25-27-49(28-26-47)72-63(78)48(16-15-33-69-64(68)79)35-58(75)62(43(3)4)74-60(76)21-9-8-14-32-70-65(80)83-40-56-54-19-12-10-17-52(54)53-18-11-13-20-55(53)56;1-17(2)6-11-25(29)28-23-12-19(4)24(31-20(23)5)10-8-18(3)7-9-21-13-26(16-30-26)14-22(15-27)32-21;/h10-13,17-20,22-29,31,42-43,45-46,48,50-51,56-57,59,62H,8-9,14-16,21,30,32-41H2,1-7H3,(H,70,80)(H,71,81)(H,72,78)(H,73,77)(H,74,76)(H3,68,69,79);6-9,11,17,19-24H,10,12-16,27H2,1-5H3,(H,28,29);1H4/b29-23+,31-22-,44-24+;9-7+,11-6-,18-8+;/t45-,46+,48+,50+,51-,57+,59-,62-,67+;19-,20+,21+,22-,23+,24-,26+;/m00./s1.

What are the key properties of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane?

(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane has a molecular weight of 1649.18 g/mol, XLogP of 14.14, 38 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane is sourced from PubChem (CID 160704628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).