tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C53H67N7O10 — CID 11845106

About tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11845106) has the molecular formula C53H67N7O10 and a molecular weight of 962.16 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 11845106
• Molecular Formula: C53H67N7O10
• Molecular Weight: 962.16 g/mol
• Exact Mass: 961.49
• IUPAC Name: tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(=NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C53H67N7O10/c1-51(2,3)68-48(64)57-47(58-49(65)69-52(4,5)6)55-26-25-54-44(61)43-30-40(67-33-35-23-24-36-19-13-14-20-37(36)27-35)32-59(43)46(63)41(28-34-17-11-10-12-18-34)56-45(62)42-29-38-21-15-16-22-39(38)31-60(42)50(66)70-53(7,8)9/h10-24,27,40-43H,25-26,28-33H2,1-9H3,(H,54,61)(H,56,62)(H2,55,57,58,64,65)/t40-,41-,42+,43-/m1/s1
• InChIKey: DUJNCRTXDHAMMO-QNXSJEMLSA-N
• XLogP: 6.94
• TPSA: 206.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.16
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11845106) is tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)NC(=NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is DUJNCRTXDHAMMO-QNXSJEMLSA-N. The full InChI is InChI=1S/C53H67N7O10/c1-51(2,3)68-48(64)57-47(58-49(65)69-52(4,5)6)55-26-25-54-44(61)43-30-40(67-33-35-23-24-36-19-13-14-20-37(36)27-35)32-59(43)46(63)41(28-34-17-11-10-12-18-34)56-45(62)42-29-38-21-15-16-22-39(38)31-60(42)50(66)70-53(7,8)9/h10-24,27,40-43H,25-26,28-33H2,1-9H3,(H,54,61)(H,56,62)(H2,55,57,58,64,65)/t40-,41-,42+,43-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 962.16 g/mol, XLogP of 6.94, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11845106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).