(4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione

C32H44N4O2 — CID 101379525

IUPAC(4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione
SMILESCC(C)[C@@H]1NCc2c3ccccc3c(c3ccccc23)CN[C@@H](C(C)C)C(=O)NCCCCCCNC1=O
InChIInChI=1S/C32H44N4O2/c1-21(2)29-31(37)33-17-11-5-6-12-18-34-32(38)30(22(3)4)36-20-28-25-15-9-7-13-23(25)27(19-35-29)24-14-8-10-16-26(24)28/h7-10,13-16,21-22,29-30,35-36H,5-6,11-12,17-20H2,1-4H3,(H,33,37)(H,34,38)/t29-,30-/m0/s1
InChIKeyZEPIWSWEZBUMRH-KYJUHHDHSA-N
MW516.73 g/mol
LogP5.03
Rot. Bonds2

About (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione

(4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione (PubChem CID 101379525) has the molecular formula C32H44N4O2 and a molecular weight of 516.73 g/mol. Its IUPAC name is (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione.

Molecular Properties

Compound Name(4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione
PubChem CID101379525
Molecular FormulaC32H44N4O2
Molecular Weight516.73 g/mol
Exact Mass516.35
IUPAC Name(4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione
SMILESCC(C)[C@@H]1NCc2c3ccccc3c(c3ccccc23)CN[C@@H](C(C)C)C(=O)NCCCCCCNC1=O
InChIInChI=1S/C32H44N4O2/c1-21(2)29-31(37)33-17-11-5-6-12-18-34-32(38)30(22(3)4)36-20-28-25-15-9-7-13-23(25)27(19-35-29)24-14-8-10-16-26(24)28/h7-10,13-16,21-22,29-30,35-36H,5-6,11-12,17-20H2,1-4H3,(H,33,37)(H,34,38)/t29-,30-/m0/s1
InChIKeyZEPIWSWEZBUMRH-KYJUHHDHSA-N
XLogP5.03
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione?
The IUPAC name of (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione (CID 101379525) is (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione.
What is the SMILES notation for (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione?
The canonical SMILES for (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione is CC(C)[C@@H]1NCc2c3ccccc3c(c3ccccc23)CN[C@@H](C(C)C)C(=O)NCCCCCCNC1=O.
What is the InChIKey of (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione?
The InChIKey is ZEPIWSWEZBUMRH-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H44N4O2/c1-21(2)29-31(37)33-17-11-5-6-12-18-34-32(38)30(22(3)4)36-20-28-25-15-9-7-13-23(25)27(19-35-29)24-14-8-10-16-26(24)28/h7-10,13-16,21-22,29-30,35-36H,5-6,11-12,17-20H2,1-4H3,(H,33,37)(H,34,38)/t29-,30-/m0/s1.
What are the key properties of (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione?
(4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione has a molecular weight of 516.73 g/mol, XLogP of 5.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione is sourced from PubChem (CID 101379525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).