tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C44H52N10O9 — CID 53304869

About tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 53304869) has the molecular formula C44H52N10O9 and a molecular weight of 864.96 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 53304869
• Molecular Formula: C44H52N10O9
• Molecular Weight: 864.96 g/mol
• Exact Mass: 864.39
• IUPAC Name: tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H52N10O9/c1-44(2,3)63-43(59)53-25-36-30(29-16-9-11-18-32(29)48-36)23-37(53)40(57)49-33(19-12-20-46-42(45)52-54(60)61)38(55)50-34(21-26-13-6-5-7-14-26)39(56)51-35(41(58)62-4)22-27-24-47-31-17-10-8-15-28(27)31/h5-11,13-18,24,33-35,37,47-48H,12,19-23,25H2,1-4H3,(H,49,57)(H,50,55)(H,51,56)(H3,45,46,52)/t33-,34-,35-,37-/m0/s1
• InChIKey: WINMMFYQTTVNKT-SZHYKVQFSA-N
• XLogP: 3.30
• TPSA: 268.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 53304869) is tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is WINMMFYQTTVNKT-SZHYKVQFSA-N. The full InChI is InChI=1S/C44H52N10O9/c1-44(2,3)63-43(59)53-25-36-30(29-16-9-11-18-32(29)48-36)23-37(53)40(57)49-33(19-12-20-46-42(45)52-54(60)61)38(55)50-34(21-26-13-6-5-7-14-26)39(56)51-35(41(58)62-4)22-27-24-47-31-17-10-8-15-28(27)31/h5-11,13-18,24,33-35,37,47-48H,12,19-23,25H2,1-4H3,(H,49,57)(H,50,55)(H,51,56)(H3,45,46,52)/t33-,34-,35-,37-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 864.96 g/mol, XLogP of 3.30, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 53304869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).