tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate

C48H63N7O10 — CID 58313170

About tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 58313170) has the molecular formula C48H63N7O10 and a molecular weight of 898.07 g/mol. Its IUPAC name is tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 58313170
• Molecular Formula: C48H63N7O10
• Molecular Weight: 898.07 g/mol
• Exact Mass: 897.46
• IUPAC Name: tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)NCC(=O)c1ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc1)CN(C(=O)OC(C)(C)C)C2)C(C)C
• InChI: InChI=1S/C48H63N7O10/c1-28(2)39(51-44(60)63-8)42(58)54-20-10-11-36(54)35-21-34(23-49-35)32-14-12-30(13-15-32)31-16-18-33(19-17-31)38(56)24-50-41(57)37-22-48(25-53(26-48)46(62)65-47(5,6)7)27-55(37)43(59)40(29(3)4)52-45(61)64-9/h12-19,23,28-29,36-37,39-40H,10-11,20-22,24-27H2,1-9H3,(H,50,57)(H,51,60)(H,52,61)/t36-,37?,39-,40-/m0/s1
• InChIKey: HSVUTHNDDIBOIE-MTFOTROISA-N
• XLogP: 5.43
• TPSA: 205.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate (CID 58313170) is tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)NCC(=O)c1ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc1)CN(C(=O)OC(C)(C)C)C2)C(C)C.

What is the InChIKey of tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is HSVUTHNDDIBOIE-MTFOTROISA-N. The full InChI is InChI=1S/C48H63N7O10/c1-28(2)39(51-44(60)63-8)42(58)54-20-10-11-36(54)35-21-34(23-49-35)32-14-12-30(13-15-32)31-16-18-33(19-17-31)38(56)24-50-41(57)37-22-48(25-53(26-48)46(62)65-47(5,6)7)27-55(37)43(59)40(29(3)4)52-45(61)64-9/h12-19,23,28-29,36-37,39-40H,10-11,20-22,24-27H2,1-9H3,(H,50,57)(H,51,60)(H,52,61)/t36-,37?,39-,40-/m0/s1.

What are the key properties of tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 898.07 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 58313170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).