tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C50H68N10O12S — CID 59656885

About tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 59656885) has the molecular formula C50H68N10O12S and a molecular weight of 1033.22 g/mol. Its IUPAC name is tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 59656885
• Molecular Formula: C50H68N10O12S
• Molecular Weight: 1033.22 g/mol
• Exact Mass: 1032.47
• IUPAC Name: tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCCN2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1C
• InChI: InChI=1S/C50H68N10O12S/c1-33-27-38(70-26-10-15-42(61)51-23-24-52-46(64)39(17-19-43(62)72-50(3,4)5)58-49(66)71-32-35-13-8-7-9-14-35)28-34(2)44(33)73(67,68)59-40(47(65)69-6)31-56-45(63)36-16-18-41-37(29-36)30-57-60(41)25-12-22-55-48-53-20-11-21-54-48/h7-9,13-14,16,18,27-30,39-40,59H,10-12,15,17,19-26,31-32H2,1-6H3,(H,51,61)(H,52,64)(H,56,63)(H,58,66)(H2,53,54,55)/t39-,40-/m0/s1
• InChIKey: QXAYDYAQKXRNJR-ZAQUEYBZSA-N
• XLogP: 3.04
• TPSA: 287.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.22
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 59656885) is tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCCN2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1C.

What is the InChIKey of tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is QXAYDYAQKXRNJR-ZAQUEYBZSA-N. The full InChI is InChI=1S/C50H68N10O12S/c1-33-27-38(70-26-10-15-42(61)51-23-24-52-46(64)39(17-19-43(62)72-50(3,4)5)58-49(66)71-32-35-13-8-7-9-14-35)28-34(2)44(33)73(67,68)59-40(47(65)69-6)31-56-45(63)36-16-18-41-37(29-36)30-57-60(41)25-12-22-55-48-53-20-11-21-54-48/h7-9,13-14,16,18,27-30,39-40,59H,10-12,15,17,19-26,31-32H2,1-6H3,(H,51,61)(H,52,64)(H,56,63)(H,58,66)(H2,53,54,55)/t39-,40-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 1033.22 g/mol, XLogP of 3.04, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 59656885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).