tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C50H67N7O10 — CID 58313155

About tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 58313155) has the molecular formula C50H67N7O10 and a molecular weight of 926.12 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 58313155
• Molecular Formula: C50H67N7O10
• Molecular Weight: 926.12 g/mol
• Exact Mass: 925.49
• IUPAC Name: tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCC(=O)c1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)cc1)C(C)C
• InChI: InChI=1S/C50H67N7O10/c1-30(2)41(53-46(62)65-8)44(60)56-22-10-11-38(56)37-25-36(27-51-37)34-14-12-32(13-15-34)33-16-18-35(19-17-33)40(58)28-52-43(59)39-26-50(20-23-55(24-21-50)48(64)67-49(5,6)7)29-57(39)45(61)42(31(3)4)54-47(63)66-9/h12-19,27,30-31,38-39,41-42H,10-11,20-26,28-29H2,1-9H3,(H,52,59)(H,53,62)(H,54,63)/t38-,39?,41-,42-/m0/s1
• InChIKey: ZVOKUDRWLOSZHM-MWDBKHQDSA-N
• XLogP: 6.21
• TPSA: 205.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.12
LogP ≤ 5	6.21
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 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 58313155) is tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCC(=O)c1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)cc1)C(C)C.

What is the InChIKey of tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is ZVOKUDRWLOSZHM-MWDBKHQDSA-N. The full InChI is InChI=1S/C50H67N7O10/c1-30(2)41(53-46(62)65-8)44(60)56-22-10-11-38(56)37-25-36(27-51-37)34-14-12-32(13-15-34)33-16-18-35(19-17-33)40(58)28-52-43(59)39-26-50(20-23-55(24-21-50)48(64)67-49(5,6)7)29-57(39)45(61)42(31(3)4)54-47(63)66-9/h12-19,27,30-31,38-39,41-42H,10-11,20-26,28-29H2,1-9H3,(H,52,59)(H,53,62)(H,54,63)/t38-,39?,41-,42-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 926.12 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58313155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).