[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate

C74H97N17O21 — CID 176693656

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate (PubChem CID 176693656) has the molecular formula C74H97N17O21 and a molecular weight of 1560.69 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate
• PubChem CID: 176693656
• Molecular Formula: C74H97N17O21
• Molecular Weight: 1560.69 g/mol
• Exact Mass: 1559.70
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C/C=C\Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(c21)OCC1(CO3)CN(C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(C)C)cc2)C1
• InChI: InChI=1S/C74H97N17O21/c1-10-49-60(110-43(5)79-49)66(97)86-69-83-52-33-46(62(75)93)35-54-58(52)90(69)22-12-13-23-91-59-53(84-70(91)87-67(98)61-50(11-2)80-44(6)111-61)34-47(63(76)94)36-55(59)108-41-74(40-107-54)38-89(39-74)72(101)106-37-45-16-18-48(19-17-45)81-64(95)51(15-14-21-78-68(77)99)82-65(96)57(42(3)4)85-56(92)20-24-102-25-26-103-27-28-104-29-30-105-31-32-109-88-71(100)112-73(7,8)9/h12-13,16-19,33-36,42,51,57H,10-11,14-15,20-32,37-41H2,1-9H3,(H2,75,93)(H2,76,94)(H,81,95)(H,82,96)(H,85,92)(H,88,100)(H3,77,78,99)(H,83,86,97)(H,84,87,98)/b13-12-/t51-,57-/m0/s1
• InChIKey: LGDNCVFPLNGSLY-ULBZTMPHSA-N
• XLogP: 5.40
• TPSA: 506.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate (CID 176693656) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C/C=C\Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(c21)OCC1(CO3)CN(C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C)C(C)C)cc2)C1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate?

The InChIKey is LGDNCVFPLNGSLY-ULBZTMPHSA-N. The full InChI is InChI=1S/C74H97N17O21/c1-10-49-60(110-43(5)79-49)66(97)86-69-83-52-33-46(62(75)93)35-54-58(52)90(69)22-12-13-23-91-59-53(84-70(91)87-67(98)61-50(11-2)80-44(6)111-61)34-47(63(76)94)36-55(59)108-41-74(40-107-54)38-89(39-74)72(101)106-37-45-16-18-48(19-17-45)81-64(95)51(15-14-21-78-68(77)99)82-65(96)57(42(3)4)85-56(92)20-24-102-25-26-103-27-28-104-29-30-105-31-32-109-88-71(100)112-73(7,8)9/h12-13,16-19,33-36,42,51,57H,10-11,14-15,20-32,37-41H2,1-9H3,(H2,75,93)(H2,76,94)(H,81,95)(H,82,96)(H,85,92)(H,88,100)(H3,77,78,99)(H,83,86,97)(H,84,87,98)/b13-12-/t51-,57-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate has a molecular weight of 1560.69 g/mol, XLogP of 5.40, 36 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (3Z)-11,21-dicarbamoyl-7,25-bis[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]spiro[14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-16,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 176693656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).