[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C62H80N8O14 — CID 90136795

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 90136795) has the molecular formula C62H80N8O14 and a molecular weight of 1161.36 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 90136795
• Molecular Formula: C62H80N8O14
• Molecular Weight: 1161.36 g/mol
• Exact Mass: 1160.58
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)O2)O[C@@H]1C
• InChI: InChI=1S/C62H80N8O14/c1-36(2)56(68-60(77)80-34-50-48-15-10-8-13-46(48)47-14-9-11-16-49(47)50)58(75)67-51(17-12-28-64-59(63)76)57(74)65-43-23-21-42(22-24-43)33-79-61(78)70-69-55(73)30-45-32-62(35-81-62)31-44(84-45)25-18-37(3)19-26-53-38(4)29-52(40(6)83-53)66-54(72)27-20-39(5)82-41(7)71/h8-11,13-16,18-25,27,36,38-40,44-45,50-53,56H,12,17,26,28-35H2,1-7H3,(H,65,74)(H,66,72)(H,67,75)(H,68,77)(H,69,73)(H,70,78)(H3,63,64,76)/b25-18+,27-20-,37-19+/t38-,39-,40+,44+,45+,51-,52+,53-,56-,62+/m0/s1
• InChIKey: ABUWVQQIGJNQKY-KJGWRURKSA-N
• XLogP: 6.78
• TPSA: 305.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.36
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 90136795) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)O2)O[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is ABUWVQQIGJNQKY-KJGWRURKSA-N. The full InChI is InChI=1S/C62H80N8O14/c1-36(2)56(68-60(77)80-34-50-48-15-10-8-13-46(48)47-14-9-11-16-49(47)50)58(75)67-51(17-12-28-64-59(63)76)57(74)65-43-23-21-42(22-24-43)33-79-61(78)70-69-55(73)30-45-32-62(35-81-62)31-44(84-45)25-18-37(3)19-26-53-38(4)29-52(40(6)83-53)66-54(72)27-20-39(5)82-41(7)71/h8-11,13-16,18-25,27,36,38-40,44-45,50-53,56H,12,17,26,28-35H2,1-7H3,(H,65,74)(H,66,72)(H,67,75)(H,68,77)(H,69,73)(H,70,78)(H3,63,64,76)/b25-18+,27-20-,37-19+/t38-,39-,40+,44+,45+,51-,52+,53-,56-,62+/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 1161.36 g/mol, XLogP of 6.78, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]hydrazinyl]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 90136795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).