ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate

C29H44N4O8 — CID 154695968

IUPACditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H](C1)CN[C@H]2C[C@H](N(C2)C(=O)OCC3=CC=CC=C3)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O8/c1-28(2,3)40-25(35)31-13-14-32(27(37)41-29(4,5)6)22(18-31)16-30-21-15-23(24(34)38-7)33(17-21)26(36)39-19-20-11-9-8-10-12-20/h8-12,21-23,30H,13-19H2,1-7H3/t21-,22-,23-/m0/s1
InChIKeyGGODNSVUQVDUCF-VABKMULXSA-N
MW576.70 g/mol
LogP3.00
Rot. Bonds12

About ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate

ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 154695968) has the molecular formula C29H44N4O8 and a molecular weight of 576.70 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
PubChem CID154695968
Molecular FormulaC29H44N4O8
Molecular Weight576.70 g/mol
Exact Mass576.32
IUPAC Nameditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H](C1)CN[C@H]2C[C@H](N(C2)C(=O)OCC3=CC=CC=C3)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O8/c1-28(2,3)40-25(35)31-13-14-32(27(37)41-29(4,5)6)22(18-31)16-30-21-15-23(24(34)38-7)33(17-21)26(36)39-19-20-11-9-8-10-12-20/h8-12,21-23,30H,13-19H2,1-7H3/t21-,22-,23-/m0/s1
InChIKeyGGODNSVUQVDUCF-VABKMULXSA-N
XLogP3.00
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity925

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate (CID 154695968) is ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN([C@H](C1)CN[C@H]2C[C@H](N(C2)C(=O)OCC3=CC=CC=C3)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The InChIKey is GGODNSVUQVDUCF-VABKMULXSA-N. The full InChI is InChI=1S/C29H44N4O8/c1-28(2,3)40-25(35)31-13-14-32(27(37)41-29(4,5)6)22(18-31)16-30-21-15-23(24(34)38-7)33(17-21)26(36)39-19-20-11-9-8-10-12-20/h8-12,21-23,30H,13-19H2,1-7H3/t21-,22-,23-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 576.70 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 154695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).