tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate

C41H63N9O8 — CID 170314190

About tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate

tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate (PubChem CID 170314190) has the molecular formula C41H63N9O8 and a molecular weight of 810.01 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate
• PubChem CID: 170314190
• Molecular Formula: C41H63N9O8
• Molecular Weight: 810.01 g/mol
• Exact Mass: 809.48
• IUPAC Name: tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate
• SMILES: C=C(C)/C(C[C@H](NC(=O)[C@@H](CCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1)=C(C)\C=C(/C)O
• InChI: InChI=1S/C41H63N9O8/c1-25(2)29(26(3)22-27(4)51)24-32(47-34(52)30(19-21-44-37(42)43)48-39(55)57-41(8,9)10)35(53)46-31(18-14-15-20-45-38(54)56-40(5,6)7)36-49-33(50-58-36)23-28-16-12-11-13-17-28/h11-13,16-17,22,30-32,51H,1,14-15,18-21,23-24H2,2-10H3,(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H4,42,43,44)/b27-22+,29-26-/t30-,31+,32+/m1/s1
• InChIKey: CDMUIFYJHYMGRC-VBMYMJGCSA-N
• XLogP: 5.30
• TPSA: 258.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate (CID 170314190) is tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate is C=C(C)/C(C[C@H](NC(=O)[C@@H](CCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1)=C(C)\C=C(/C)O.

What is the InChIKey of tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate?

The InChIKey is CDMUIFYJHYMGRC-VBMYMJGCSA-N. The full InChI is InChI=1S/C41H63N9O8/c1-25(2)29(26(3)22-27(4)51)24-32(47-34(52)30(19-21-44-37(42)43)48-39(55)57-41(8,9)10)35(53)46-31(18-14-15-20-45-38(54)56-40(5,6)7)36-49-33(50-58-36)23-28-16-12-11-13-17-28/h11-13,16-17,22,30-32,51H,1,14-15,18-21,23-24H2,2-10H3,(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H4,42,43,44)/b27-22+,29-26-/t30-,31+,32+/m1/s1.

What are the key properties of tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate?

tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate has a molecular weight of 810.01 g/mol, XLogP of 5.30, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2S,4Z,6E)-2-[[(2R)-4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-7-hydroxy-5-methyl-4-prop-1-en-2-ylocta-4,6-dienoyl]amino]pentyl]carbamate is sourced from PubChem (CID 170314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).