2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine

C33H46N8O5 — CID 133074040

IUPAC2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2CCN(c3ccccc3)CC2)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C33H46N8O5/c1-22(2)27-21-46-28-13-7-6-11-24(28)30(43)38-26(32(45)41-19-17-40(18-20-41)23-9-4-3-5-10-23)14-15-29(42)37-25(31(44)39-27)12-8-16-36-33(34)35/h3-7,9-11,13,22,25-27H,8,12,14-21H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)/t25-,26-,27-/m0/s1
InChIKeyMAMWMRLKOAUETQ-QKDODKLFSA-N
MW634.78 g/mol
LogP0.99
Rot. Bonds7

About 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine

2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine (PubChem CID 133074040) has the molecular formula C33H46N8O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine
PubChem CID133074040
Molecular FormulaC33H46N8O5
Molecular Weight634.78 g/mol
Exact Mass634.36
IUPAC Name2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2CCN(c3ccccc3)CC2)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C33H46N8O5/c1-22(2)27-21-46-28-13-7-6-11-24(28)30(43)38-26(32(45)41-19-17-40(18-20-41)23-9-4-3-5-10-23)14-15-29(42)37-25(31(44)39-27)12-8-16-36-33(34)35/h3-7,9-11,13,22,25-27H,8,12,14-21H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)/t25-,26-,27-/m0/s1
InChIKeyMAMWMRLKOAUETQ-QKDODKLFSA-N
XLogP0.99
TPSA184.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.78
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine (CID 133074040) is 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine is CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2CCN(c3ccccc3)CC2)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1.
What is the InChIKey of 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine?
The InChIKey is MAMWMRLKOAUETQ-QKDODKLFSA-N. The full InChI is InChI=1S/C33H46N8O5/c1-22(2)27-21-46-28-13-7-6-11-24(28)30(43)38-26(32(45)41-19-17-40(18-20-41)23-9-4-3-5-10-23)14-15-29(42)37-25(31(44)39-27)12-8-16-36-33(34)35/h3-7,9-11,13,22,25-27H,8,12,14-21H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)/t25-,26-,27-/m0/s1.
What are the key properties of 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine?
2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine has a molecular weight of 634.78 g/mol, XLogP of 0.99, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R,7S,12S)-6,9,14-trioxo-12-(4-phenylpiperazine-1-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propyl]guanidine is sourced from PubChem (CID 133074040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).